(1Z)-7-[(8Z)-1,6-dihydroxy-3-methyl-8-{[(2-methylphenyl)amino]methylidene}-7-oxo-5-(propan-2-yl)-7,8-dihydronaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-{[(2-methylphenyl)amino]methylidene}-4-(propan-2-yl)-1,2-dihydronaphthalen-2-one

• ChemBase ID: 190487
• Molecular Formular: C44H44N2O6
• Molecular Mass: 696.82996
• Monoisotopic Mass: 696.31993714
• SMILES: C\1(=C\Nc2c(C)cccc2)/c2c(C(=C(C1=O)O)C(C)C)cc(c(c1c(c3/C(=C/Nc4c(C)cccc4)/C(=O)C(=C(c3cc1C)C(C)C)O)O)c2O)C
• Canonical SMILES: CC(C1=C(O)C(=O)/C(=C\Nc2ccccc2C)/c2c1cc(C)c(c2O)c1c(C)cc2c(c1O)/C(=C/Nc1ccccc1C)/C(=O)C(=C2C(C)C)O)C
• InChI: InChI=1S/C44H44N2O6/c1-21(2)33-27-17-25(7)35(41(49)37(27)29(39(47)43(33)51)19-45-31-15-11-9-13-23(31)5)36-26(8)18-28-34(22(3)4)44(52)40(48)30(38(28)42(36)50)20-46-32-16-12-10-14-24(32)6/h9-22,45-46,49-52H,1-8H3/b29-19-,30-20-
• InChIKey: MCXDMGNXXINCKU-NAZWXXJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z)-7-[(8Z)-1,6-dihydroxy-3-methyl-8-{[(2-methylphenyl)amino]methylidene}-7-oxo-5-(propan-2-yl)-7,8-dihydronaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-{[(2-methylphenyl)amino]methylidene}-4-(propan-2-yl)-1,2-dihydronaphthalen-2-one
• IUPAC Traditional name: (1Z)-7-[(8Z)-1,6-dihydroxy-5-isopropyl-3-methyl-8-{[(2-methylphenyl)amino]methylidene}-7-oxonaphthalen-2-yl]-3,8-dihydroxy-4-isopropyl-6-methyl-1-{[(2-methylphenyl)amino]methylidene}naphthalen-2-one

Database IDs

• PubChem SID: 164246397
• PubChem CID: 6040795

CALCULATED PROPERTIES

• Acid pKa: 7.470281
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 9.662054
• LogD (pH = 7.4): 9.376083
• Log P: 9.6666565
• Molar Refractivity: 213.2448 cm^3
• Polarizability: 79.73742 Å^3
• Polar Surface Area: 139.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds