3-[8-(3-chloro-4-fluorophenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid

C35H27Cl2FN2O8 — CID 4174435

IUPAC3-[8-(3-chloro-4-fluorophenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
SMILESCOc1cc(C2C3=CCC4C(=O)N(c5cccc(C(=O)O)c5)C(=O)C4C3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C32C)cc(Cl)c1O
InChIInChI=1S/C35H27Cl2FN2O8/c1-35-22(31(43)40(34(35)47)18-6-9-25(38)23(36)13-18)14-21-19(28(35)16-11-24(37)29(41)26(12-16)48-2)7-8-20-27(21)32(44)39(30(20)42)17-5-3-4-15(10-17)33(45)46/h3-7,9-13,20-22,27-28,41H,8,14H2,1-2H3,(H,45,46)
InChIKeyNNZZNSZSDZXKCJ-UHFFFAOYSA-N
MW693.51 g/mol
LogP5.98
Rot. Bonds5

About 3-[8-(3-chloro-4-fluorophenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid

3-[8-(3-chloro-4-fluorophenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid (PubChem CID 4174435) has the molecular formula C35H27Cl2FN2O8 and a molecular weight of 693.51 g/mol. Its IUPAC name is 3-[8-(3-chloro-4-fluorophenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[8-(3-chloro-4-fluorophenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
PubChem CID4174435
Molecular FormulaC35H27Cl2FN2O8
Molecular Weight693.51 g/mol
Exact Mass692.11
IUPAC Name3-[8-(3-chloro-4-fluorophenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
SMILESCOc1cc(C2C3=CCC4C(=O)N(c5cccc(C(=O)O)c5)C(=O)C4C3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C32C)cc(Cl)c1O
InChIInChI=1S/C35H27Cl2FN2O8/c1-35-22(31(43)40(34(35)47)18-6-9-25(38)23(36)13-18)14-21-19(28(35)16-11-24(37)29(41)26(12-16)48-2)7-8-20-27(21)32(44)39(30(20)42)17-5-3-4-15(10-17)33(45)46/h3-7,9-13,20-22,27-28,41H,8,14H2,1-2H3,(H,45,46)
InChIKeyNNZZNSZSDZXKCJ-UHFFFAOYSA-N
XLogP5.98
TPSA141.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.51
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[8-(3-chloro-4-fluorophenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid 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

3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 6658630
3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 6658972
3-[8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 5000508
3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 6657604
3-[8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 4293583
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658722
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658691
3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 6658060
2-(4-benzoylphenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4661038
8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3689058
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658950
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657573

Frequently Asked Questions

What is the IUPAC name of 3-[8-(3-chloro-4-fluorophenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid?
The IUPAC name of 3-[8-(3-chloro-4-fluorophenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid (CID 4174435) is 3-[8-(3-chloro-4-fluorophenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid.
What is the SMILES notation for 3-[8-(3-chloro-4-fluorophenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid?
The canonical SMILES for 3-[8-(3-chloro-4-fluorophenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid is COc1cc(C2C3=CCC4C(=O)N(c5cccc(C(=O)O)c5)C(=O)C4C3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C32C)cc(Cl)c1O.
What is the InChIKey of 3-[8-(3-chloro-4-fluorophenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid?
The InChIKey is NNZZNSZSDZXKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27Cl2FN2O8/c1-35-22(31(43)40(34(35)47)18-6-9-25(38)23(36)13-18)14-21-19(28(35)16-11-24(37)29(41)26(12-16)48-2)7-8-20-27(21)32(44)39(30(20)42)17-5-3-4-15(10-17)33(45)46/h3-7,9-13,20-22,27-28,41H,8,14H2,1-2H3,(H,45,46).
What are the key properties of 3-[8-(3-chloro-4-fluorophenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid?
3-[8-(3-chloro-4-fluorophenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid has a molecular weight of 693.51 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(3-chloro-4-fluorophenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid is sourced from PubChem (CID 4174435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).