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

C32H29Cl2FN2O9 — CID 4572703

IUPAC4-[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
SMILESCOc1cc(O)cc(OC)c1C1C2=CCC3C(=O)N(CCCC(=O)O)C(=O)C3C2CC2(Cl)C(=O)N(c3ccc(F)cc3)C(=O)C12Cl
InChIInChI=1S/C32H29Cl2FN2O9/c1-45-21-12-17(38)13-22(46-2)25(21)26-18-9-10-19-24(28(42)36(27(19)41)11-3-4-23(39)40)20(18)14-31(33)29(43)37(30(44)32(26,31)34)16-7-5-15(35)6-8-16/h5-9,12-13,19-20,24,26,38H,3-4,10-11,14H2,1-2H3,(H,39,40)
InChIKeyMYHNMNDVWFOJDC-UHFFFAOYSA-N
MW675.49 g/mol
LogP3.98
Rot. Bonds8

About 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

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 (PubChem CID 4572703) has the molecular formula C32H29Cl2FN2O9 and a molecular weight of 675.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID4572703
Molecular FormulaC32H29Cl2FN2O9
Molecular Weight675.49 g/mol
Exact Mass674.12
IUPAC Name4-[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
SMILESCOc1cc(O)cc(OC)c1C1C2=CCC3C(=O)N(CCCC(=O)O)C(=O)C3C2CC2(Cl)C(=O)N(c3ccc(F)cc3)C(=O)C12Cl
InChIInChI=1S/C32H29Cl2FN2O9/c1-45-21-12-17(38)13-22(46-2)25(21)26-18-9-10-19-24(28(42)36(27(19)41)11-3-4-23(39)40)20(18)14-31(33)29(43)37(30(44)32(26,31)34)16-7-5-15(35)6-8-16/h5-9,12-13,19-20,24,26,38H,3-4,10-11,14H2,1-2H3,(H,39,40)
InChIKeyMYHNMNDVWFOJDC-UHFFFAOYSA-N
XLogP3.98
TPSA150.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.49
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[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 with MolForge

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Related Compounds

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
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
methyl (3aS,6R,6aS,9aR,10aS,10bR)-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]isoindole-2-carboxylate
CID 6645759
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-chlorophenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645762
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
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645763
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6645515
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6643348
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
2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5239665
4-[6a,9a-dichloro-8-(4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 4319003
4-[(3aS,6R,6aS,9aR,10aS,10bR)-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 6647757

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(O)cc(OC)c1C1C2=CCC3C(=O)N(CCCC(=O)O)C(=O)C3C2CC2(Cl)C(=O)N(c3ccc(F)cc3)C(=O)C12Cl.
What is the InChIKey of 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?
The InChIKey is MYHNMNDVWFOJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2FN2O9/c1-45-21-12-17(38)13-22(46-2)25(21)26-18-9-10-19-24(28(42)36(27(19)41)11-3-4-23(39)40)20(18)14-31(33)29(43)37(30(44)32(26,31)34)16-7-5-15(35)6-8-16/h5-9,12-13,19-20,24,26,38H,3-4,10-11,14H2,1-2H3,(H,39,40).
What are the key properties of 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?
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 has a molecular weight of 675.49 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4572703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).