4-[6-(3-ethoxy-4-hydroxyphenyl)-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

C40H37NO8 — CID 5207075

About 4-[6-(3-ethoxy-4-hydroxyphenyl)-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-(3-ethoxy-4-hydroxyphenyl)-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 5207075) has the molecular formula C40H37NO8 and a molecular weight of 659.74 g/mol. Its IUPAC name is 4-[6-(3-ethoxy-4-hydroxyphenyl)-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-(3-ethoxy-4-hydroxyphenyl)-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: 5207075
• Molecular Formula: C40H37NO8
• Molecular Weight: 659.74 g/mol
• Exact Mass: 659.25
• IUPAC Name: 4-[6-(3-ethoxy-4-hydroxyphenyl)-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: CCOc1cc(C2C3=CCC4C(=O)N(CCCC(=O)O)C(=O)C4C3CC3C(=O)C(c4ccccc4)=CC(=O)C32c2ccccc2)ccc1O
• InChI: InChI=1S/C40H37NO8/c1-2-49-32-20-24(15-18-31(32)42)36-26-16-17-27-35(39(48)41(38(27)47)19-9-14-34(44)45)29(26)21-30-37(46)28(23-10-5-3-6-11-23)22-33(43)40(30,36)25-12-7-4-8-13-25/h3-8,10-13,15-16,18,20,22,27,29-30,35-36,42H,2,9,14,17,19,21H2,1H3,(H,44,45)
• InChIKey: ZTXSXADMTMMPEB-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 138.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.74
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(3-ethoxy-4-hydroxyphenyl)-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-(3-ethoxy-4-hydroxyphenyl)-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 5207075) is 4-[6-(3-ethoxy-4-hydroxyphenyl)-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-(3-ethoxy-4-hydroxyphenyl)-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-(3-ethoxy-4-hydroxyphenyl)-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 CCOc1cc(C2C3=CCC4C(=O)N(CCCC(=O)O)C(=O)C4C3CC3C(=O)C(c4ccccc4)=CC(=O)C32c2ccccc2)ccc1O.

What is the InChIKey of 4-[6-(3-ethoxy-4-hydroxyphenyl)-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 ZTXSXADMTMMPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37NO8/c1-2-49-32-20-24(15-18-31(32)42)36-26-16-17-27-35(39(48)41(38(27)47)19-9-14-34(44)45)29(26)21-30-37(46)28(23-10-5-3-6-11-23)22-33(43)40(30,36)25-12-7-4-8-13-25/h3-8,10-13,15-16,18,20,22,27,29-30,35-36,42H,2,9,14,17,19,21H2,1H3,(H,44,45).

What are the key properties of 4-[6-(3-ethoxy-4-hydroxyphenyl)-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-(3-ethoxy-4-hydroxyphenyl)-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 659.74 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(3-ethoxy-4-hydroxyphenyl)-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 5207075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).