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

IUPAC2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
SMILESCOc1cc(CC(OC(=O)/C=C/c2ccc(OC)c3oc(-c4ccc(O)c(O)c4)cc23)C(=O)O)ccc1O
InChIInChI=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+
InChIKeyLDQLWSGVTCMKQL-UXBLZVDNSA-N
MW520.49 g/mol
LogP4.49
Rot. Bonds9

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 Name2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
PubChem CID137477237
Molecular FormulaC28H24O10
Molecular Weight520.49 g/mol
Exact Mass520.14
IUPAC Name2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
SMILESCOc1cc(CC(OC(=O)/C=C/c2ccc(OC)c3oc(-c4ccc(O)c(O)c4)cc23)C(=O)O)ccc1O
InChIInChI=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+
InChIKeyLDQLWSGVTCMKQL-UXBLZVDNSA-N
XLogP4.49
TPSA155.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

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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).