2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

C28H24O10 — CID 137477237

About 2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid (PubChem CID 137477237) has the molecular formula C28H24O10 and a molecular weight of 520.49 g/mol. Its IUPAC name is 2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
• PubChem CID: 137477237
• Molecular Formula: C28H24O10
• Molecular Weight: 520.49 g/mol
• Exact Mass: 520.14
• IUPAC Name: 2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
• SMILES: COc1cc(CC(OC(=O)/C=C/c2ccc(OC)c3oc(-c4ccc(O)c(O)c4)cc23)C(=O)O)ccc1O
• InChI: InChI=1S/C28H24O10/c1-35-22-9-5-16(18-14-23(38-27(18)22)17-4-8-19(29)21(31)13-17)6-10-26(32)37-25(28(33)34)12-15-3-7-20(30)24(11-15)36-2/h3-11,13-14,25,29-31H,12H2,1-2H3,(H,33,34)/b10-6+
• InChIKey: LDQLWSGVTCMKQL-UXBLZVDNSA-N
• XLogP: 4.49
• TPSA: 155.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.49
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid?

The IUPAC name of 2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid (CID 137477237) is 2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid.

What is the SMILES notation for 2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid?

The canonical SMILES for 2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid is COc1cc(CC(OC(=O)/C=C/c2ccc(OC)c3oc(-c4ccc(O)c(O)c4)cc23)C(=O)O)ccc1O.

What is the InChIKey of 2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid?

The InChIKey is LDQLWSGVTCMKQL-UXBLZVDNSA-N. The full InChI is InChI=1S/C28H24O10/c1-35-22-9-5-16(18-14-23(38-27(18)22)17-4-8-19(29)21(31)13-17)6-10-26(32)37-25(28(33)34)12-15-3-7-20(30)24(11-15)36-2/h3-11,13-14,25,29-31H,12H2,1-2H3,(H,33,34)/b10-6+.

What are the key properties of 2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid?

2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid has a molecular weight of 520.49 g/mol, XLogP of 4.49, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 137477237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).