(2Z)-2-(1,3-benzoxazol-2-yl)-3-(2,3-dimethoxyphenyl)-1-[4-(propan-2-yloxy)phenyl]prop-2-en-1-one

• ChemBase ID: 192484
• Molecular Formular: C27H25NO5
• Molecular Mass: 443.4911
• Monoisotopic Mass: 443.17327291
• SMILES: C(=C\c1c(c(OC)ccc1)OC)(/c1nc2c(o1)cccc2)\C(=O)c1ccc(OC(C)C)cc1
• Canonical SMILES: COc1c(cccc1OC)/C=C(\C(=O)c1ccc(cc1)OC(C)C)/c1nc2c(o1)cccc2
• InChI: InChI=1S/C27H25NO5/c1-17(2)32-20-14-12-18(13-15-20)25(29)21(27-28-22-9-5-6-10-23(22)33-27)16-19-8-7-11-24(30-3)26(19)31-4/h5-17H,1-4H3/b21-16+
• InChIKey: NBPKBJDLMJFYBF-LTGZKZEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(1,3-benzoxazol-2-yl)-3-(2,3-dimethoxyphenyl)-1-[4-(propan-2-yloxy)phenyl]prop-2-en-1-one
• IUPAC Traditional name: (2Z)-2-(1,3-benzoxazol-2-yl)-3-(2,3-dimethoxyphenyl)-1-(4-isopropoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164248394
• PubChem CID: 16397854

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.5829463
• LogD (pH = 7.4): 5.582947
• Log P: 5.582947
• Molar Refractivity: 126.0284 cm^3
• Polarizability: 49.739105 Å^3
• Polar Surface Area: 70.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds