4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid

C32H29Cl2FN2O8 — CID 6647453

IUPAC4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(c4ccc(F)cc4)C(=O)[C@@]2(Cl)[C@H]3c2ccc(OCCO)cc2)C1=O
InChIInChI=1S/C32H29Cl2FN2O8/c33-31-16-23-21(11-12-22-25(23)28(42)36(27(22)41)13-1-2-24(39)40)26(17-3-9-20(10-4-17)45-15-14-38)32(31,34)30(44)37(29(31)43)19-7-5-18(35)6-8-19/h3-11,22-23,25-26,38H,1-2,12-16H2,(H,39,40)/t22-,23+,25-,26-,31+,32-/m0/s1
InChIKeyIVHNMUXYOWEAAX-RQQKDYJWSA-N
MW659.49 g/mol
LogP3.62
Rot. Bonds9

About 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid

4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid (PubChem CID 6647453) has the molecular formula C32H29Cl2FN2O8 and a molecular weight of 659.49 g/mol. Its IUPAC name is 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
PubChem CID6647453
Molecular FormulaC32H29Cl2FN2O8
Molecular Weight659.49 g/mol
Exact Mass658.13
IUPAC Name4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(c4ccc(F)cc4)C(=O)[C@@]2(Cl)[C@H]3c2ccc(OCCO)cc2)C1=O
InChIInChI=1S/C32H29Cl2FN2O8/c33-31-16-23-21(11-12-22-25(23)28(42)36(27(22)41)13-1-2-24(39)40)26(17-3-9-20(10-4-17)45-15-14-38)32(31,34)30(44)37(29(31)43)19-7-5-18(35)6-8-19/h3-11,22-23,25-26,38H,1-2,12-16H2,(H,39,40)/t22-,23+,25-,26-,31+,32-/m0/s1
InChIKeyIVHNMUXYOWEAAX-RQQKDYJWSA-N
XLogP3.62
TPSA141.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid with MolForge

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Related Compounds

3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 3604601
2-benzyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3537864
4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6647415
6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3350590
6a,9a-dichloro-2-(4-chlorophenyl)-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5099157
4-[6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 4607996
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6645174
6a,9a-dichloro-2-(4-ethylphenyl)-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4682097
4-[6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 4572703
4-[6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 4536522
4-[6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 4206111
4-[6a,9a-dichloro-8-(4-fluorophenyl)-6-(1-hydroxynaphthalen-2-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 3421006

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid?
The IUPAC name of 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid (CID 6647453) is 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid.
What is the SMILES notation for 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid?
The canonical SMILES for 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid is O=C(O)CCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(c4ccc(F)cc4)C(=O)[C@@]2(Cl)[C@H]3c2ccc(OCCO)cc2)C1=O.
What is the InChIKey of 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid?
The InChIKey is IVHNMUXYOWEAAX-RQQKDYJWSA-N. The full InChI is InChI=1S/C32H29Cl2FN2O8/c33-31-16-23-21(11-12-22-25(23)28(42)36(27(22)41)13-1-2-24(39)40)26(17-3-9-20(10-4-17)45-15-14-38)32(31,34)30(44)37(29(31)43)19-7-5-18(35)6-8-19/h3-11,22-23,25-26,38H,1-2,12-16H2,(H,39,40)/t22-,23+,25-,26-,31+,32-/m0/s1.
What are the key properties of 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid?
4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid has a molecular weight of 659.49 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid is sourced from PubChem (CID 6647453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).