4-[6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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

C42H39NO9 — CID 4218688

About 4-[6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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 4218688) has the molecular formula C42H39NO9 and a molecular weight of 701.77 g/mol. Its IUPAC name is 4-[6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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: 4218688
• Molecular Formula: C42H39NO9
• Molecular Weight: 701.77 g/mol
• Exact Mass: 701.26
• IUPAC Name: 4-[6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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: COc1cc(C=CC2C3=CCC4C(=O)N(CCCC(=O)O)C(=O)C4C3CC3C(=O)C(c4ccccc4)=CC(=O)C23c2ccccc2)cc(OC)c1O
• InChI: InChI=1S/C42H39NO9/c1-51-33-20-24(21-34(52-2)39(33)48)15-18-31-27-16-17-28-37(41(50)43(40(28)49)19-9-14-36(45)46)30(27)22-32-38(47)29(25-10-5-3-6-11-25)23-35(44)42(31,32)26-12-7-4-8-13-26/h3-8,10-13,15-16,18,20-21,23,28,30-32,37,48H,9,14,17,19,22H2,1-2H3,(H,45,46)
• InChIKey: KXWSYSYNULKEAB-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 147.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.77
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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 4218688) is 4-[6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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 COc1cc(C=CC2C3=CCC4C(=O)N(CCCC(=O)O)C(=O)C4C3CC3C(=O)C(c4ccccc4)=CC(=O)C23c2ccccc2)cc(OC)c1O.

What is the InChIKey of 4-[6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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 KXWSYSYNULKEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39NO9/c1-51-33-20-24(21-34(52-2)39(33)48)15-18-31-27-16-17-28-37(41(50)43(40(28)49)19-9-14-36(45)46)30(27)22-32-38(47)29(25-10-5-3-6-11-25)23-35(44)42(31,32)26-12-7-4-8-13-26/h3-8,10-13,15-16,18,20-21,23,28,30-32,37,48H,9,14,17,19,22H2,1-2H3,(H,45,46).

What are the key properties of 4-[6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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 701.77 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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 4218688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).