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MFCD03074360 molecular structure
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5-[4-chloro-5-methyl-2-(propan-2-yl)phenoxymethyl]furan-2-carboxylic acid

ChemBase ID: 71778
Molecular Formular: C16H17ClO4
Molecular Mass: 308.75678
Monoisotopic Mass: 308.0815367
SMILES and InChIs

SMILES:
o1c(ccc1C(=O)O)COc1cc(c(cc1C(C)C)Cl)C
Canonical SMILES:
CC(c1cc(Cl)c(cc1OCc1ccc(o1)C(=O)O)C)C
InChI:
InChI=1S/C16H17ClO4/c1-9(2)12-7-13(17)10(3)6-15(12)20-8-11-4-5-14(21-11)16(18)19/h4-7,9H,8H2,1-3H3,(H,18,19)
InChIKey:
ANUQQNCJSGEAFZ-UHFFFAOYSA-N

Cite this record

CBID:71778 http://www.chembase.cn/molecule-71778.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[4-chloro-5-methyl-2-(propan-2-yl)phenoxymethyl]furan-2-carboxylic acid
IUPAC Traditional name
5-(4-chloro-2-isopropyl-5-methylphenoxymethyl)furan-2-carboxylic acid
Synonyms
5-[(4-Chloro-2-isopropyl-5-methylphenoxy)-methyl]-2-furoic acid
MDL Number
MFCD03074360
PubChem SID
162037166
PubChem CID
4299770

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 4299770 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1123633  H Acceptors
H Donor LogD (pH = 5.5) 2.1811926 
LogD (pH = 7.4) 1.0807219  Log P 4.540354 
Molar Refractivity 80.6952 cm3 Polarizability 30.755104 Å3
Polar Surface Area 59.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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