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

C30H21ClF3NO6 — CID 4101792

IUPAC2-(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
SMILESCC1=CC(=O)C2=C(C1=O)C(c1cc(OC(F)(F)F)ccc1O)C1=CCC3C(=O)N(c4ccc(Cl)cc4)C(=O)C3C1C2
InChIInChI=1S/C30H21ClF3NO6/c1-13-10-23(37)21-12-19-17(7-8-18-25(19)29(40)35(28(18)39)15-4-2-14(31)3-5-15)24(26(21)27(13)38)20-11-16(6-9-22(20)36)41-30(32,33)34/h2-7,9-11,18-19,24-25,36H,8,12H2,1H3
InChIKeyIRSLMYXDAZAMCD-UHFFFAOYSA-N
MW583.95 g/mol
LogP5.58
Rot. Bonds3

About 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

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 (PubChem CID 4101792) has the molecular formula C30H21ClF3NO6 and a molecular weight of 583.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID4101792
Molecular FormulaC30H21ClF3NO6
Molecular Weight583.95 g/mol
Exact Mass583.10
IUPAC Name2-(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
SMILESCC1=CC(=O)C2=C(C1=O)C(c1cc(OC(F)(F)F)ccc1O)C1=CCC3C(=O)N(c4ccc(Cl)cc4)C(=O)C3C1C2
InChIInChI=1S/C30H21ClF3NO6/c1-13-10-23(37)21-12-19-17(7-8-18-25(19)29(40)35(28(18)39)15-4-2-14(31)3-5-15)24(26(21)27(13)38)20-11-16(6-9-22(20)36)41-30(32,33)34/h2-7,9-11,18-19,24-25,36H,8,12H2,1H3
InChIKeyIRSLMYXDAZAMCD-UHFFFAOYSA-N
XLogP5.58
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.95
LogP ≤ 55.58
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'}

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Related Compounds

(3aS,6R,11aS,11bR)-2-(4-bromophenyl)-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 6665257
(3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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 6665277
3-[(3aS,6R,11aS,11bR)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 6665280
2-(4-acetylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4153126
(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663745
(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
(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-(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
(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
2-tert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5105468
(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-2-(4-bromophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665067
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CC(=O)C2=C(C1=O)C(c1cc(OC(F)(F)F)ccc1O)C1=CCC3C(=O)N(c4ccc(Cl)cc4)C(=O)C3C1C2.
What is the InChIKey of 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?
The InChIKey is IRSLMYXDAZAMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF3NO6/c1-13-10-23(37)21-12-19-17(7-8-18-25(19)29(40)35(28(18)39)15-4-2-14(31)3-5-15)24(26(21)27(13)38)20-11-16(6-9-22(20)36)41-30(32,33)34/h2-7,9-11,18-19,24-25,36H,8,12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 583.95 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4101792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).