4-[6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid

C42H35NO7 — CID 5098158

About 4-[6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid

4-[6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid (PubChem CID 5098158) has the molecular formula C42H35NO7 and a molecular weight of 665.74 g/mol. Its IUPAC name is 4-[6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid
• PubChem CID: 5098158
• Molecular Formula: C42H35NO7
• Molecular Weight: 665.74 g/mol
• Exact Mass: 665.24
• IUPAC Name: 4-[6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid
• SMILES: O=C(O)CCCN1C(=O)C2CC=C3C(CC4C(=O)C(c5ccccc5)=CC(=O)C4(c4ccccc4)C3c3ccc4ccccc4c3O)C2C1=O
• InChI: InChI=1S/C42H35NO7/c44-34-23-31(24-10-3-1-4-11-24)39(48)33-22-32-28(19-20-29-36(32)41(50)43(40(29)49)21-9-16-35(45)46)37(42(33,34)26-13-5-2-6-14-26)30-18-17-25-12-7-8-15-27(25)38(30)47/h1-8,10-15,17-19,23,29,32-33,36-37,47H,9,16,20-22H2,(H,45,46)
• InChIKey: JYUFCXADEUZOTC-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 129.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.74
LogP ≤ 5	6.23
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 4-[6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid?

The IUPAC name of 4-[6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid (CID 5098158) is 4-[6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid.

What is the SMILES notation for 4-[6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid?

The canonical SMILES for 4-[6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid is O=C(O)CCCN1C(=O)C2CC=C3C(CC4C(=O)C(c5ccccc5)=CC(=O)C4(c4ccccc4)C3c3ccc4ccccc4c3O)C2C1=O.

What is the InChIKey of 4-[6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid?

The InChIKey is JYUFCXADEUZOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35NO7/c44-34-23-31(24-10-3-1-4-11-24)39(48)33-22-32-28(19-20-29-36(32)41(50)43(40(29)49)21-9-16-35(45)46)37(42(33,34)26-13-5-2-6-14-26)30-18-17-25-12-7-8-15-27(25)38(30)47/h1-8,10-15,17-19,23,29,32-33,36-37,47H,9,16,20-22H2,(H,45,46).

What are the key properties of 4-[6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid?

4-[6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid has a molecular weight of 665.74 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid is sourced from PubChem (CID 5098158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).