3,3-bis(4-methoxyphenyl)-3H-benzo[f]chromen-6-yl 2-methylpropanoate

• ChemBase ID: 185955
• Molecular Formular: C31H28O5
• Molecular Mass: 480.55102
• Monoisotopic Mass: 480.193674
• SMILES: C1(Oc2c(C=C1)c1c(c(c2)OC(=O)C(C)C)cccc1)(c1ccc(cc1)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(C=Cc2c(O1)cc(c1c2cccc1)OC(=O)C(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C31H28O5/c1-20(2)30(32)35-28-19-29-27(25-7-5-6-8-26(25)28)17-18-31(36-29,21-9-13-23(33-3)14-10-21)22-11-15-24(34-4)16-12-22/h5-20H,1-4H3
• InChIKey: HEEZXFBKYSTDAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(4-methoxyphenyl)-3H-benzo[f]chromen-6-yl 2-methylpropanoate
• IUPAC Traditional name: 3,3-bis(4-methoxyphenyl)benzo[f]chromen-6-yl 2-methylpropanoate

Database IDs

• PubChem SID: 164241865
• PubChem CID: 1798058

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.995397
• LogD (pH = 7.4): 6.995397
• Log P: 6.995397
• Molar Refractivity: 140.0908 cm^3
• Polarizability: 55.494846 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds