3-[8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid

C43H31ClN2O7 — CID 4524340

About 3-[8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid

3-[8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid (PubChem CID 4524340) has the molecular formula C43H31ClN2O7 and a molecular weight of 723.18 g/mol. Its IUPAC name is 3-[8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
• PubChem CID: 4524340
• Molecular Formula: C43H31ClN2O7
• Molecular Weight: 723.18 g/mol
• Exact Mass: 722.18
• IUPAC Name: 3-[8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
• SMILES: O=C(O)c1cccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cccc(Cl)c6)C(=O)C5(c5ccccc5)C4c4ccc(O)c5ccccc45)C3C2=O)c1
• InChI: InChI=1S/C43H31ClN2O7/c44-25-11-7-13-27(21-25)46-39(49)34-22-33-31(16-17-32-36(33)40(50)45(38(32)48)26-12-6-8-23(20-26)41(51)52)37(43(34,42(46)53)24-9-2-1-3-10-24)30-18-19-35(47)29-15-5-4-14-28(29)30/h1-16,18-21,32-34,36-37,47H,17,22H2,(H,51,52)
• InChIKey: WQRRZVKIXBJXOK-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 132.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.18
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The IUPAC name of 3-[8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid (CID 4524340) is 3-[8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-6a-phenyl-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-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The canonical SMILES for 3-[8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid is O=C(O)c1cccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cccc(Cl)c6)C(=O)C5(c5ccccc5)C4c4ccc(O)c5ccccc45)C3C2=O)c1.

What is the InChIKey of 3-[8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The InChIKey is WQRRZVKIXBJXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31ClN2O7/c44-25-11-7-13-27(21-25)46-39(49)34-22-33-31(16-17-32-36(33)40(50)45(38(32)48)26-12-6-8-23(20-26)41(51)52)37(43(34,42(46)53)24-9-2-1-3-10-24)30-18-19-35(47)29-15-5-4-14-28(29)30/h1-16,18-21,32-34,36-37,47H,17,22H2,(H,51,52).

What are the key properties of 3-[8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid?

3-[8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid has a molecular weight of 723.18 g/mol, XLogP of 7.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid is sourced from PubChem (CID 4524340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).