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MFCD08543458 molecular structure
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methyl 2-(benzyloxy)-4-acetamidobenzoate

ChemBase ID: 92372
Molecular Formular: C17H17NO4
Molecular Mass: 299.32118
Monoisotopic Mass: 299.11575803
SMILES and InChIs

SMILES:
O=C(c1c(cc(cc1)NC(=O)C)OCc1ccccc1)OC
Canonical SMILES:
COC(=O)c1ccc(cc1OCc1ccccc1)NC(=O)C
InChI:
InChI=1S/C17H17NO4/c1-12(19)18-14-8-9-15(17(20)21-2)16(10-14)22-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,18,19)
InChIKey:
REQLXKKARPVZKC-UHFFFAOYSA-N

Cite this record

CBID:92372 http://www.chembase.cn/molecule-92372.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(benzyloxy)-4-acetamidobenzoate
IUPAC Traditional name
methyl 2-(benzyloxy)-4-acetamidobenzoate
Synonyms
Methyl 4-(acetylamino)-2-(benzyloxy)benzoate
MDL Number
MFCD08543458
PubChem SID
162079070
PubChem CID
26967539

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR8947 external link Add to cart Please log in.
Data Source Data ID
PubChem 26967539 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.310116  H Acceptors
H Donor LogD (pH = 5.5) 2.781235 
LogD (pH = 7.4) 2.7812345  Log P 2.781235 
Molar Refractivity 84.0221 cm3 Polarizability 31.740246 Å3
Polar Surface Area 64.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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