2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C43H36ClNO7 — CID 4051760

IUPAC2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cc(O)cc(OC)c1C1C2=CCC3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)C3C2CC2C(=O)C(c3ccccc3)=CC(=O)C21c1ccccc1
InChIInChI=1S/C43H36ClNO7/c1-23-14-15-26(18-33(23)44)45-41(49)29-17-16-28-31(37(29)42(45)50)21-32-40(48)30(24-10-6-4-7-11-24)22-36(47)43(32,25-12-8-5-9-13-25)39(28)38-34(51-2)19-27(46)20-35(38)52-3/h4-16,18-20,22,29,31-32,37,39,46H,17,21H2,1-3H3
InChIKeyBBUBOSYBAHLBMH-UHFFFAOYSA-N
MW714.21 g/mol
LogP7.40
Rot. Bonds6

About 2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4051760) has the molecular formula C43H36ClNO7 and a molecular weight of 714.21 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID4051760
Molecular FormulaC43H36ClNO7
Molecular Weight714.21 g/mol
Exact Mass713.22
IUPAC Name2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cc(O)cc(OC)c1C1C2=CCC3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)C3C2CC2C(=O)C(c3ccccc3)=CC(=O)C21c1ccccc1
InChIInChI=1S/C43H36ClNO7/c1-23-14-15-26(18-33(23)44)45-41(49)29-17-16-28-31(37(29)42(45)50)21-32-40(48)30(24-10-6-4-7-11-24)22-36(47)43(32,25-12-8-5-9-13-25)39(28)38-34(51-2)19-27(46)20-35(38)52-3/h4-16,18-20,22,29,31-32,37,39,46H,17,21H2,1-3H3
InChIKeyBBUBOSYBAHLBMH-UHFFFAOYSA-N
XLogP7.40
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.21
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

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Related Compounds

(3aS,6S,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661417
2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5099338
3-[6-(4-hydroxy-2,6-dimethoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 5056142
(3aS,6R,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661075
2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5104097
(3aS,6R,6aS,10aR,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661196
(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-chlorophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661266
6-(4-hydroxy-2-methoxyphenyl)-2-(4-iodophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5155140
(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-2-propyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661180
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-acetylphenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660476
2-(4-benzoylphenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5098156
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661076

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4051760) is 2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(O)cc(OC)c1C1C2=CCC3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)C3C2CC2C(=O)C(c3ccccc3)=CC(=O)C21c1ccccc1.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is BBUBOSYBAHLBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36ClNO7/c1-23-14-15-26(18-33(23)44)45-41(49)29-17-16-28-31(37(29)42(45)50)21-32-40(48)30(24-10-6-4-7-11-24)22-36(47)43(32,25-12-8-5-9-13-25)39(28)38-34(51-2)19-27(46)20-35(38)52-3/h4-16,18-20,22,29,31-32,37,39,46H,17,21H2,1-3H3.
What are the key properties of 2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 714.21 g/mol, XLogP of 7.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4051760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).