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

C30H22BrClINO6 — CID 3548694

IUPAC9-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
SMILESCOc1cc(C2C3=CCC4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)cc(I)c1O
InChIInChI=1S/C30H22BrClINO6/c1-12-3-4-14(9-20(12)32)34-29(38)16-6-5-15-17(25(16)30(34)39)10-18-26(22(35)11-19(31)27(18)36)24(15)13-7-21(33)28(37)23(8-13)40-2/h3-5,7-9,11,16-17,24-25,37H,6,10H2,1-2H3
InChIKeyBEWVDPQOMDYASL-UHFFFAOYSA-N
MW734.77 g/mol
LogP5.93
Rot. Bonds3

About 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

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 (PubChem CID 3548694) has the molecular formula C30H22BrClINO6 and a molecular weight of 734.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID3548694
Molecular FormulaC30H22BrClINO6
Molecular Weight734.77 g/mol
Exact Mass732.94
IUPAC Name9-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
SMILESCOc1cc(C2C3=CCC4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)cc(I)c1O
InChIInChI=1S/C30H22BrClINO6/c1-12-3-4-14(9-20(12)32)34-29(38)16-6-5-15-17(25(16)30(34)39)10-18-26(22(35)11-19(31)27(18)36)24(15)13-7-21(33)28(37)23(8-13)40-2/h3-5,7-9,11,16-17,24-25,37H,6,10H2,1-2H3
InChIKeyBEWVDPQOMDYASL-UHFFFAOYSA-N
XLogP5.93
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.77
LogP ≤ 55.93
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 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

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
(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662874
(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
(3aS,6R,11aS,11bR)-9-bromo-2-ethyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662851
2-benzyl-9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3674487
(3aS,6R,11aS,11bR)-2-benzyl-9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662853
(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662795
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
9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4206152
(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662852
(3aS,6R,11aS,11bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9-methyl-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664393
(3aS,6R,11aS,11bR)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662807

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C2C3=CCC4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)cc(I)c1O.
What is the InChIKey of 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?
The InChIKey is BEWVDPQOMDYASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22BrClINO6/c1-12-3-4-14(9-20(12)32)34-29(38)16-6-5-15-17(25(16)30(34)39)10-18-26(22(35)11-19(31)27(18)36)24(15)13-7-21(33)28(37)23(8-13)40-2/h3-5,7-9,11,16-17,24-25,37H,6,10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 734.77 g/mol, XLogP of 5.93, 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-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 3548694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).