3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoic acid

C17H12O6 — CID 85133477

IUPAC3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12
InChIInChI=1S/C17H12O6/c18-12-4-2-10(7-14(12)20)15-8-11-9(3-6-16(21)22)1-5-13(19)17(11)23-15/h1-8,18-20H,(H,21,22)
InChIKeyKSKIGSUQYGWNAK-UHFFFAOYSA-N
MW312.28 g/mol
LogP3.31
Rot. Bonds3

About 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoic acid

3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoic acid (PubChem CID 85133477) has the molecular formula C17H12O6 and a molecular weight of 312.28 g/mol. Its IUPAC name is 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoic acid
PubChem CID85133477
Molecular FormulaC17H12O6
Molecular Weight312.28 g/mol
Exact Mass312.06
IUPAC Name3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12
InChIInChI=1S/C17H12O6/c18-12-4-2-10(7-14(12)20)15-8-11-9(3-6-16(21)22)1-5-13(19)17(11)23-15/h1-8,18-20H,(H,21,22)
InChIKeyKSKIGSUQYGWNAK-UHFFFAOYSA-N
XLogP3.31
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoic acid (CID 85133477) is 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12.
What is the InChIKey of 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoic acid?
The InChIKey is KSKIGSUQYGWNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O6/c18-12-4-2-10(7-14(12)20)15-8-11-9(3-6-16(21)22)1-5-13(19)17(11)23-15/h1-8,18-20H,(H,21,22).
What are the key properties of 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoic acid?
3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoic acid has a molecular weight of 312.28 g/mol, XLogP of 3.31, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoic acid is sourced from PubChem (CID 85133477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).