2-[5-[(6,7-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]furan-2-yl]propanoic acid

C16H12O7 — CID 91280525

IUPAC2-[5-[(6,7-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]furan-2-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C=C2Oc3c(ccc(O)c3O)C2=O)o1
InChIInChI=1S/C16H12O7/c1-7(16(20)21)11-5-2-8(22-11)6-12-13(18)9-3-4-10(17)14(19)15(9)23-12/h2-7,17,19H,1H3,(H,20,21)
InChIKeyGBGRJVRQWJNJRE-UHFFFAOYSA-N
MW316.27 g/mol
LogP2.50
Rot. Bonds3

About 2-[5-[(6,7-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]furan-2-yl]propanoic acid

2-[5-[(6,7-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]furan-2-yl]propanoic acid (PubChem CID 91280525) has the molecular formula C16H12O7 and a molecular weight of 316.27 g/mol. Its IUPAC name is 2-[5-[(6,7-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]furan-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[(6,7-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]furan-2-yl]propanoic acid
PubChem CID91280525
Molecular FormulaC16H12O7
Molecular Weight316.27 g/mol
Exact Mass316.06
IUPAC Name2-[5-[(6,7-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]furan-2-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C=C2Oc3c(ccc(O)c3O)C2=O)o1
InChIInChI=1S/C16H12O7/c1-7(16(20)21)11-5-2-8(22-11)6-12-13(18)9-3-4-10(17)14(19)15(9)23-12/h2-7,17,19H,1H3,(H,20,21)
InChIKeyGBGRJVRQWJNJRE-UHFFFAOYSA-N
XLogP2.50
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[5-[(6,7-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]furan-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,7-dihydroxy-2-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1-benzofuran-3-one
CID 85059297
(2Z)-2-[(2,3-dihydroxyphenyl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one
CID 177389939
6,7-dihydroxy-2-[(2,3,5,6-tetrafluorophenyl)methylidene]-1-benzofuran-3-one
CID 91518772
(2E)-2-(3,3-diphenylprop-2-enylidene)-6,7-dihydroxy-1-benzofuran-3-one
CID 173225613
2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 4839627
(2Z)-6,7-dihydroxy-2-[(2-hydroxy-4-phenylmethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 10156359
(2Z)-2-[(2,3-dihydroxyphenyl)methylidene]-7-hydroxy-1-benzofuran-3-one
CID 155566112
2-[(5-fluoro-1H-indol-3-yl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one
CID 67027890
(2Z)-6-hydroxy-7-methyl-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 58695997
methyl 2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 3978944
methyl (2S)-2-[[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 945819
(2Z)-6,7-dihydroxy-2-[(2-naphthalen-2-yl-1H-indol-3-yl)methylidene]-1-benzofuran-3-one
CID 69004476

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(6,7-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]furan-2-yl]propanoic acid?
The IUPAC name of 2-[5-[(6,7-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]furan-2-yl]propanoic acid (CID 91280525) is 2-[5-[(6,7-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]furan-2-yl]propanoic acid.
What is the SMILES notation for 2-[5-[(6,7-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]furan-2-yl]propanoic acid?
The canonical SMILES for 2-[5-[(6,7-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]furan-2-yl]propanoic acid is CC(C(=O)O)c1ccc(C=C2Oc3c(ccc(O)c3O)C2=O)o1.
What is the InChIKey of 2-[5-[(6,7-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]furan-2-yl]propanoic acid?
The InChIKey is GBGRJVRQWJNJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O7/c1-7(16(20)21)11-5-2-8(22-11)6-12-13(18)9-3-4-10(17)14(19)15(9)23-12/h2-7,17,19H,1H3,(H,20,21).
What are the key properties of 2-[5-[(6,7-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]furan-2-yl]propanoic acid?
2-[5-[(6,7-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]furan-2-yl]propanoic acid has a molecular weight of 316.27 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(6,7-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]furan-2-yl]propanoic acid is sourced from PubChem (CID 91280525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).