1-N-[(4E)-2-(4-methoxyphenyl)-4H-chromen-4-ylidene]benzene-1,2-diamine

• ChemBase ID: 194335
• Molecular Formular: C22H18N2O2
• Molecular Mass: 342.39052
• Monoisotopic Mass: 342.13682783
• SMILES: c\1(=N/c2c(N)cccc2)/cc(oc2c1cccc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c/c(=N\c2ccccc2N)/c2c(o1)cccc2
• InChI: InChI=1S/C22H18N2O2/c1-25-16-12-10-15(11-13-16)22-14-20(17-6-2-5-9-21(17)26-22)24-19-8-4-3-7-18(19)23/h2-14H,23H2,1H3/b24-20+
• InChIKey: DHZNERRNMJNDLT-HIXSDJFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250245
• PubChem CID: 906775

CALCULATED PROPERTIES

• Acid pKa: 19.205984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.14242
• LogD (pH = 7.4): 4.1425447
• Log P: 4.1425467
• Molar Refractivity: 106.8804 cm^3
• Polarizability: 39.18589 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds