1-N-[(4E)-2-(3,4-dimethoxyphenyl)-4H-chromen-4-ylidene]-4-N-phenylbenzene-1,4-diamine

• ChemBase ID: 194468
• Molecular Formular: C29H24N2O3
• Molecular Mass: 448.51246
• Monoisotopic Mass: 448.17869264
• SMILES: c\1(=N/c2ccc(Nc3ccccc3)cc2)/cc(oc2c1cccc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c/c(=N\c2ccc(cc2)Nc2ccccc2)/c2c(o1)cccc2
• InChI: InChI=1S/C29H24N2O3/c1-32-27-17-12-20(18-29(27)33-2)28-19-25(24-10-6-7-11-26(24)34-28)31-23-15-13-22(14-16-23)30-21-8-4-3-5-9-21/h3-19,30H,1-2H3/b31-25+
• InChIKey: ZKUWTMHTTNOREK-QCKNELIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-[(4E)-2-(3,4-dimethoxyphenyl)-4H-chromen-4-ylidene]-4-N-phenylbenzene-1,4-diamine
• IUPAC Traditional name: 1-N-[(4E)-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-4-N-phenylbenzene-1,4-diamine

Database IDs

• PubChem SID: 164250378
• PubChem CID: 1606745

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.2533574
• LogD (pH = 7.4): 6.253722
• Log P: 6.253727
• Molar Refractivity: 137.1294 cm^3
• Polarizability: 51.301056 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds