6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C40H32Cl2FN3O5 — CID 3348967

IUPAC6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ccc(F)cc6)C(=O)C5(c5ccc(Cl)cc5)C4c4ccc(O)cc4Cl)C3C2=O)cc1
InChIInChI=1S/C40H32Cl2FN3O5/c1-2-21-3-13-26(14-4-21)45-36(48)30-18-17-28-31(34(30)38(45)50)20-32-37(49)46(44-25-11-9-24(43)10-12-25)39(51)40(32,22-5-7-23(41)8-6-22)35(28)29-16-15-27(47)19-33(29)42/h3-17,19,30-32,34-35,44,47H,2,18,20H2,1H3
InChIKeyLRFCNACLCRHONM-UHFFFAOYSA-N
MW724.62 g/mol
LogP7.59
Rot. Bonds6

About 6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3348967) has the molecular formula C40H32Cl2FN3O5 and a molecular weight of 724.62 g/mol. Its IUPAC name is 6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID3348967
Molecular FormulaC40H32Cl2FN3O5
Molecular Weight724.62 g/mol
Exact Mass723.17
IUPAC Name6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ccc(F)cc6)C(=O)C5(c5ccc(Cl)cc5)C4c4ccc(O)cc4Cl)C3C2=O)cc1
InChIInChI=1S/C40H32Cl2FN3O5/c1-2-21-3-13-26(14-4-21)45-36(48)30-18-17-28-31(34(30)38(45)50)20-32-37(49)46(44-25-11-9-24(43)10-12-25)39(51)40(32,22-5-7-23(41)8-6-22)35(28)29-16-15-27(47)19-33(29)42/h3-17,19,30-32,34-35,44,47H,2,18,20H2,1H3
InChIKeyLRFCNACLCRHONM-UHFFFAOYSA-N
XLogP7.59
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.62
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-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,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-6-(3-fluoro-2-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648188
(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6649584
6-(2-chloro-4-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4592407
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-6-(4-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651000
6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4225731
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6649176
6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4172426
6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4986641
6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4156452
(3aS,6R,6aS,9aR,10aS,10bR)-2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648118
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6649259
(3aS,6S,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6649409

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3348967) is 6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ccc(F)cc6)C(=O)C5(c5ccc(Cl)cc5)C4c4ccc(O)cc4Cl)C3C2=O)cc1.
What is the InChIKey of 6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is LRFCNACLCRHONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32Cl2FN3O5/c1-2-21-3-13-26(14-4-21)45-36(48)30-18-17-28-31(34(30)38(45)50)20-32-37(49)46(44-25-11-9-24(43)10-12-25)39(51)40(32,22-5-7-23(41)8-6-22)35(28)29-16-15-27(47)19-33(29)42/h3-17,19,30-32,34-35,44,47H,2,18,20H2,1H3.
What are the key properties of 6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 724.62 g/mol, XLogP of 7.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3348967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).