4-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid

C37H30Cl2F3IN4O8 — CID 4086928

About 4-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid

4-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid (PubChem CID 4086928) has the molecular formula C37H30Cl2F3IN4O8 and a molecular weight of 913.47 g/mol. Its IUPAC name is 4-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
• PubChem CID: 4086928
• Molecular Formula: C37H30Cl2F3IN4O8
• Molecular Weight: 913.47 g/mol
• Exact Mass: 912.04
• IUPAC Name: 4-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
• SMILES: COc1cc(C2C3=CCC4C(=O)N(CCCC(=O)O)C(=O)C4C3CC3C(=O)N(Nc4ncc(C(F)(F)F)cc4Cl)C(=O)C32c2ccc(Cl)cc2)cc(I)c1O
• InChI: InChI=1S/C37H30Cl2F3IN4O8/c1-55-26-12-16(11-25(43)30(26)50)29-20-8-9-21-28(34(53)46(32(21)51)10-2-3-27(48)49)22(20)14-23-33(52)47(35(54)36(23,29)17-4-6-19(38)7-5-17)45-31-24(39)13-18(15-44-31)37(40,41)42/h4-8,11-13,15,21-23,28-29,50H,2-3,9-10,14H2,1H3,(H,44,45)(H,48,49)
• InChIKey: DAIARADIKWALRA-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 166.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.47
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid?

The IUPAC name of 4-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid (CID 4086928) is 4-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid.

What is the SMILES notation for 4-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid?

The canonical SMILES for 4-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid is COc1cc(C2C3=CCC4C(=O)N(CCCC(=O)O)C(=O)C4C3CC3C(=O)N(Nc4ncc(C(F)(F)F)cc4Cl)C(=O)C32c2ccc(Cl)cc2)cc(I)c1O.

What is the InChIKey of 4-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid?

The InChIKey is DAIARADIKWALRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30Cl2F3IN4O8/c1-55-26-12-16(11-25(43)30(26)50)29-20-8-9-21-28(34(53)46(32(21)51)10-2-3-27(48)49)22(20)14-23-33(52)47(35(54)36(23,29)17-4-6-19(38)7-5-17)45-31-24(39)13-18(15-44-31)37(40,41)42/h4-8,11-13,15,21-23,28-29,50H,2-3,9-10,14H2,1H3,(H,44,45)(H,48,49).

What are the key properties of 4-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid?

4-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid has a molecular weight of 913.47 g/mol, XLogP of 6.58, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid is sourced from PubChem (CID 4086928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).