9-bromo-2-(3-chloro-4-methylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C30H23BrClNO6 — CID 4182647

IUPAC9-bromo-2-(3-chloro-4-methylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1ccc(C2C3=CCC4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)cc1O
InChIInChI=1S/C30H23BrClNO6/c1-13-3-5-15(10-21(13)32)33-29(37)17-7-6-16-18(26(17)30(33)38)11-19-27(23(35)12-20(31)28(19)36)25(16)14-4-8-24(39-2)22(34)9-14/h3-6,8-10,12,17-18,25-26,34H,7,11H2,1-2H3
InChIKeyUQAAYMNIPJNPSV-UHFFFAOYSA-N
MW608.87 g/mol
LogP5.33
Rot. Bonds3

About 9-bromo-2-(3-chloro-4-methylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

9-bromo-2-(3-chloro-4-methylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4182647) has the molecular formula C30H23BrClNO6 and a molecular weight of 608.87 g/mol. Its IUPAC name is 9-bromo-2-(3-chloro-4-methylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name9-bromo-2-(3-chloro-4-methylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID4182647
Molecular FormulaC30H23BrClNO6
Molecular Weight608.87 g/mol
Exact Mass607.04
IUPAC Name9-bromo-2-(3-chloro-4-methylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1ccc(C2C3=CCC4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)cc1O
InChIInChI=1S/C30H23BrClNO6/c1-13-3-5-15(10-21(13)32)33-29(37)17-7-6-16-18(26(17)30(33)38)11-19-27(23(35)12-20(31)28(19)36)25(16)14-4-8-24(39-2)22(34)9-14/h3-6,8-10,12,17-18,25-26,34H,7,11H2,1-2H3
InChIKeyUQAAYMNIPJNPSV-UHFFFAOYSA-N
XLogP5.33
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.87
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 9-bromo-2-(3-chloro-4-methylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6R,11aS,11bR)-9-bromo-2-(4-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662406
9-bromo-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3548694
(3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-9-bromo-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662402
9-bromo-6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4193213
(3aS,6R,11aS,11bR)-9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662413
(3aS,6R,11aS,11bR)-9-bromo-2-ethyl-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662395
9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4226139
2-(4-acetylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5179400
(3aS,6R,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663887
(3aS,6R,11aS,11bR)-9-bromo-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662596
3-[(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 6662582
2-(4-acetylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4575844

Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-(3-chloro-4-methylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of 9-bromo-2-(3-chloro-4-methylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4182647) is 9-bromo-2-(3-chloro-4-methylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for 9-bromo-2-(3-chloro-4-methylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for 9-bromo-2-(3-chloro-4-methylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1ccc(C2C3=CCC4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)cc1O.
What is the InChIKey of 9-bromo-2-(3-chloro-4-methylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is UQAAYMNIPJNPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrClNO6/c1-13-3-5-15(10-21(13)32)33-29(37)17-7-6-16-18(26(17)30(33)38)11-19-27(23(35)12-20(31)28(19)36)25(16)14-4-8-24(39-2)22(34)9-14/h3-6,8-10,12,17-18,25-26,34H,7,11H2,1-2H3.
What are the key properties of 9-bromo-2-(3-chloro-4-methylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
9-bromo-2-(3-chloro-4-methylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 608.87 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-(3-chloro-4-methylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4182647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).