2-(4-chlorophenyl)-6-(2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C29H22ClNO5 — CID 5092456

IUPAC2-(4-chlorophenyl)-6-(2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(CC3C(=CCC4C(=O)N(c5ccc(Cl)cc5)C(=O)C43)C2c2ccccc2O)C1=O
InChIInChI=1S/C29H22ClNO5/c1-14-12-23(33)26-21(27(14)34)13-20-17(24(26)18-4-2-3-5-22(18)32)10-11-19-25(20)29(36)31(28(19)35)16-8-6-15(30)7-9-16/h2-10,12,19-20,24-25,32H,11,13H2,1H3
InChIKeyBCYDVDNOWRKXHC-UHFFFAOYSA-N
MW499.95 g/mol
LogP4.68
Rot. Bonds2

About 2-(4-chlorophenyl)-6-(2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-(4-chlorophenyl)-6-(2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 5092456) has the molecular formula C29H22ClNO5 and a molecular weight of 499.95 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-(2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-(2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID5092456
Molecular FormulaC29H22ClNO5
Molecular Weight499.95 g/mol
Exact Mass499.12
IUPAC Name2-(4-chlorophenyl)-6-(2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(CC3C(=CCC4C(=O)N(c5ccc(Cl)cc5)C(=O)C43)C2c2ccccc2O)C1=O
InChIInChI=1S/C29H22ClNO5/c1-14-12-23(33)26-21(27(14)34)13-20-17(24(26)18-4-2-3-5-22(18)32)10-11-19-25(20)29(36)31(28(19)35)16-8-6-15(30)7-9-16/h2-10,12,19-20,24-25,32H,11,13H2,1H3
InChIKeyBCYDVDNOWRKXHC-UHFFFAOYSA-N
XLogP4.68
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.95
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-(4-chlorophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663584
6-(2-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5045964
(3aS,6R,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663349
(3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665106
2-(3-chloro-4-methylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3561645
9-bromo-2-(4-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5060738
6-(2-chloro-4-hydroxyphenyl)-2-(4-iodophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3631397
(3aS,6S,11aS,11bR)-6-(4-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663957
(3aS,6R,11aS,11bR)-2-(4-chlorophenyl)-6-(4-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665598
6-(4-hydroxy-3-methylphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3634436
6-(5-chloro-2-hydroxyphenyl)-2-(4-ethenylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3624098
2-(4-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4101792

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-(2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of 2-(4-chlorophenyl)-6-(2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 5092456) is 2-(4-chlorophenyl)-6-(2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for 2-(4-chlorophenyl)-6-(2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for 2-(4-chlorophenyl)-6-(2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(CC3C(=CCC4C(=O)N(c5ccc(Cl)cc5)C(=O)C43)C2c2ccccc2O)C1=O.
What is the InChIKey of 2-(4-chlorophenyl)-6-(2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is BCYDVDNOWRKXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClNO5/c1-14-12-23(33)26-21(27(14)34)13-20-17(24(26)18-4-2-3-5-22(18)32)10-11-19-25(20)29(36)31(28(19)35)16-8-6-15(30)7-9-16/h2-10,12,19-20,24-25,32H,11,13H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-6-(2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
2-(4-chlorophenyl)-6-(2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 499.95 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-(2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 5092456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).