[4-[(1E,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2R)-2-(3-benzoylphenyl)propanoate

C37H32O8 — CID 149082567

About [4-[(1E,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2R)-2-(3-benzoylphenyl)propanoate

[4-[(1E,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2R)-2-(3-benzoylphenyl)propanoate (PubChem CID 149082567) has the molecular formula C37H32O8 and a molecular weight of 604.66 g/mol. Its IUPAC name is [4-[(1E,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2R)-2-(3-benzoylphenyl)propanoate.

Molecular Properties

• Compound Name: [4-[(1E,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2R)-2-(3-benzoylphenyl)propanoate
• PubChem CID: 149082567
• Molecular Formula: C37H32O8
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.21
• IUPAC Name: [4-[(1E,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2R)-2-(3-benzoylphenyl)propanoate
• SMILES: COc1cc(/C=C/C(=O)C=C(O)/C=C/c2ccc(OC(=O)[C@H](C)c3cccc(C(=O)c4ccccc4)c3)c(OC)c2)ccc1O
• InChI: InChI=1S/C37H32O8/c1-24(28-10-7-11-29(22-28)36(41)27-8-5-4-6-9-27)37(42)45-33-19-15-26(21-35(33)44-3)13-17-31(39)23-30(38)16-12-25-14-18-32(40)34(20-25)43-2/h4-24,39-40H,1-3H3/b16-12+,17-13+,31-23?/t24-/m1/s1
• InChIKey: KOXZTXVDAKUQBV-QITNKWAGSA-N
• XLogP: 7.09
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2R)-2-(3-benzoylphenyl)propanoate?

The IUPAC name of [4-[(1E,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2R)-2-(3-benzoylphenyl)propanoate (CID 149082567) is [4-[(1E,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2R)-2-(3-benzoylphenyl)propanoate.

What is the SMILES notation for [4-[(1E,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2R)-2-(3-benzoylphenyl)propanoate?

The canonical SMILES for [4-[(1E,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2R)-2-(3-benzoylphenyl)propanoate is COc1cc(/C=C/C(=O)C=C(O)/C=C/c2ccc(OC(=O)[C@H](C)c3cccc(C(=O)c4ccccc4)c3)c(OC)c2)ccc1O.

What is the InChIKey of [4-[(1E,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2R)-2-(3-benzoylphenyl)propanoate?

The InChIKey is KOXZTXVDAKUQBV-QITNKWAGSA-N. The full InChI is InChI=1S/C37H32O8/c1-24(28-10-7-11-29(22-28)36(41)27-8-5-4-6-9-27)37(42)45-33-19-15-26(21-35(33)44-3)13-17-31(39)23-30(38)16-12-25-14-18-32(40)34(20-25)43-2/h4-24,39-40H,1-3H3/b16-12+,17-13+,31-23?/t24-/m1/s1.

What are the key properties of [4-[(1E,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2R)-2-(3-benzoylphenyl)propanoate?

[4-[(1E,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2R)-2-(3-benzoylphenyl)propanoate has a molecular weight of 604.66 g/mol, XLogP of 7.09, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1E,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2R)-2-(3-benzoylphenyl)propanoate is sourced from PubChem (CID 149082567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).