2-(4-bromophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C33H28BrNO7 — CID 5101170

IUPAC2-(4-bromophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cc(C=CC2C3=CCC4C(=O)N(c5ccc(Br)cc5)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)cc(OC)c1O
InChIInChI=1S/C33H28BrNO7/c1-16-12-25(36)28-21(9-4-17-13-26(41-2)31(38)27(14-17)42-3)20-10-11-22-29(23(20)15-24(28)30(16)37)33(40)35(32(22)39)19-7-5-18(34)6-8-19/h4-10,12-14,21-23,29,38H,11,15H2,1-3H3
InChIKeyHDJWEOGCGHYMFA-UHFFFAOYSA-N
MW630.49 g/mol
LogP5.35
Rot. Bonds5

About 2-(4-bromophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-(4-bromophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 5101170) has the molecular formula C33H28BrNO7 and a molecular weight of 630.49 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name2-(4-bromophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID5101170
Molecular FormulaC33H28BrNO7
Molecular Weight630.49 g/mol
Exact Mass629.10
IUPAC Name2-(4-bromophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cc(C=CC2C3=CCC4C(=O)N(c5ccc(Br)cc5)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)cc(OC)c1O
InChIInChI=1S/C33H28BrNO7/c1-16-12-25(36)28-21(9-4-17-13-26(41-2)31(38)27(14-17)42-3)20-10-11-22-29(23(20)15-24(28)30(16)37)33(40)35(32(22)39)19-7-5-18(34)6-8-19/h4-10,12-14,21-23,29,38H,11,15H2,1-3H3
InChIKeyHDJWEOGCGHYMFA-UHFFFAOYSA-N
XLogP5.35
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.49
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3460187
(3aS,6S,11aS,11bR)-2-(4-chlorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666054
(3aS,6S,11aS,11bR)-2-(4-ethenylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666049
6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3576268
6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5000776
(3aS,6S,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663029
(3aS,6S,11aS,11bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664518
(3aS,6S,11aS,11bR)-2-ethyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664523
(3aS,6R,11aS,11bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-bromophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664345
9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4187674
9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4575840
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-bromophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3552231

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of 2-(4-bromophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 5101170) is 2-(4-bromophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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-bromophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for 2-(4-bromophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(C=CC2C3=CCC4C(=O)N(c5ccc(Br)cc5)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)cc(OC)c1O.
What is the InChIKey of 2-(4-bromophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is HDJWEOGCGHYMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BrNO7/c1-16-12-25(36)28-21(9-4-17-13-26(41-2)31(38)27(14-17)42-3)20-10-11-22-29(23(20)15-24(28)30(16)37)33(40)35(32(22)39)19-7-5-18(34)6-8-19/h4-10,12-14,21-23,29,38H,11,15H2,1-3H3.
What are the key properties of 2-(4-bromophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
2-(4-bromophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 630.49 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 5101170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).