3-[6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid

C39H37N3O7 — CID 3614298

About 3-[6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid

3-[6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid (PubChem CID 3614298) has the molecular formula C39H37N3O7 and a molecular weight of 659.74 g/mol. Its IUPAC name is 3-[6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
• PubChem CID: 3614298
• Molecular Formula: C39H37N3O7
• Molecular Weight: 659.74 g/mol
• Exact Mass: 659.26
• IUPAC Name: 3-[6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
• SMILES: C=CCc1cccc(C2C3=CCC4C(=O)N(CCC(=O)O)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)c1O
• InChI: InChI=1S/C39H37N3O7/c1-3-8-23-9-7-12-28(34(23)45)33-26-17-18-27-32(37(48)41(35(27)46)20-19-31(43)44)29(26)21-30-36(47)42(40-25-15-13-22(2)14-16-25)38(49)39(30,33)24-10-5-4-6-11-24/h3-7,9-17,27,29-30,32-33,40,45H,1,8,18-21H2,2H3,(H,43,44)
• InChIKey: YZLPEEYIRARGLP-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 144.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.74
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
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 3-[6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid?

The IUPAC name of 3-[6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid (CID 3614298) is 3-[6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid.

What is the SMILES notation for 3-[6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid?

The canonical SMILES for 3-[6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid is C=CCc1cccc(C2C3=CCC4C(=O)N(CCC(=O)O)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)c1O.

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

The InChIKey is YZLPEEYIRARGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N3O7/c1-3-8-23-9-7-12-28(34(23)45)33-26-17-18-27-32(37(48)41(35(27)46)20-19-31(43)44)29(26)21-30-36(47)42(40-25-15-13-22(2)14-16-25)38(49)39(30,33)24-10-5-4-6-11-24/h3-7,9-17,27,29-30,32-33,40,45H,1,8,18-21H2,2H3,(H,43,44).

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

3-[6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid has a molecular weight of 659.74 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid is sourced from PubChem (CID 3614298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).