2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C32H22BrF6NO6 — CID 3435736

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cc(Br)cc(C2C3=CCC4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)c1O
InChIInChI=1S/C32H22BrF6NO6/c1-12-5-22(41)26-21(27(12)42)11-19-17(24(26)20-9-15(33)10-23(46-2)28(20)43)3-4-18-25(19)30(45)40(29(18)44)16-7-13(31(34,35)36)6-14(8-16)32(37,38)39/h3,5-10,18-19,24-25,43H,4,11H2,1-2H3
InChIKeyHULDWLDBWXFLAD-UHFFFAOYSA-N
MW710.42 g/mol
LogP6.84
Rot. Bonds3

About 2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 3435736) has the molecular formula C32H22BrF6NO6 and a molecular weight of 710.42 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID3435736
Molecular FormulaC32H22BrF6NO6
Molecular Weight710.42 g/mol
Exact Mass709.05
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cc(Br)cc(C2C3=CCC4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)c1O
InChIInChI=1S/C32H22BrF6NO6/c1-12-5-22(41)26-21(27(12)42)11-19-17(24(26)20-9-15(33)10-23(46-2)28(20)43)3-4-18-25(19)30(45)40(29(18)44)16-7-13(31(34,35)36)6-14(8-16)32(37,38)39/h3,5-10,18-19,24-25,43H,4,11H2,1-2H3
InChIKeyHULDWLDBWXFLAD-UHFFFAOYSA-N
XLogP6.84
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.42
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

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Related Compounds

(3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663542
2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4226040
(3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(4-hydroxy-2-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665670
(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663669
6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4525595
(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
(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
(3aS,6R,11aS,11bR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664261
(3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-9-bromo-6-(2-hydroxy-3-methylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662174
(3aS,6R,11aS,11bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664337
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
6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-hydroxy-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3675631

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 3435736) is 2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-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-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(Br)cc(C2C3=CCC4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)c1O.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is HULDWLDBWXFLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BrF6NO6/c1-12-5-22(41)26-21(27(12)42)11-19-17(24(26)20-9-15(33)10-23(46-2)28(20)43)3-4-18-25(19)30(45)40(29(18)44)16-7-13(31(34,35)36)6-14(8-16)32(37,38)39/h3,5-10,18-19,24-25,43H,4,11H2,1-2H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 710.42 g/mol, XLogP of 6.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 3435736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).