4-(3-oxo-1H-2-benzofuran-5-yl)but-3-enoic acid

C12H10O4 — CID 170483721

IUPAC4-(3-oxo-1H-2-benzofuran-5-yl)but-3-enoic acid
SMILESO=C(O)CC=Cc1ccc2c(c1)C(=O)OC2
InChIInChI=1S/C12H10O4/c13-11(14)3-1-2-8-4-5-9-7-16-12(15)10(9)6-8/h1-2,4-6H,3,7H2,(H,13,14)
InChIKeyQZJWNBZPHWJQLR-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.84
Rot. Bonds3

About 4-(3-oxo-1H-2-benzofuran-5-yl)but-3-enoic acid

4-(3-oxo-1H-2-benzofuran-5-yl)but-3-enoic acid (PubChem CID 170483721) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is 4-(3-oxo-1H-2-benzofuran-5-yl)but-3-enoic acid.

Molecular Properties

Compound Name4-(3-oxo-1H-2-benzofuran-5-yl)but-3-enoic acid
PubChem CID170483721
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name4-(3-oxo-1H-2-benzofuran-5-yl)but-3-enoic acid
SMILESO=C(O)CC=Cc1ccc2c(c1)C(=O)OC2
InChIInChI=1S/C12H10O4/c13-11(14)3-1-2-8-4-5-9-7-16-12(15)10(9)6-8/h1-2,4-6H,3,7H2,(H,13,14)
InChIKeyQZJWNBZPHWJQLR-UHFFFAOYSA-N
XLogP1.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3-hydroxyprop-1-enyl)-3H-2-benzofuran-1-one
CID 169453460
benzyl N-[3-(3-oxo-1H-2-benzofuran-5-yl)prop-2-enyl]carbamate
CID 169471776
(E)-6-(3-oxo-1H-2-benzofuran-5-yl)hex-4-enoic acid
CID 11514292
5-(4-sulfanylbut-1-enyl)-3H-2-benzofuran-1-one
CID 170478489
5-(3-azidoprop-1-enyl)-3H-2-benzofuran-1-one
CID 169461898
4-(3-amino-4-methylphenyl)but-3-enoic acid
CID 170483298
4-(3-bromo-4-methylphenyl)but-3-enoic acid
CID 170484571
(Z)-4-(4-methylphenyl)but-3-enoic acid
CID 94034249
4-(4-acetyl-3-methylphenyl)but-3-enoic acid
CID 170483854
4-[4-(hydroxymethyl)phenyl]but-3-enoic acid
CID 170483181
4-(6-oxo-1H-pyridin-3-yl)but-3-enoic acid
CID 170484561
6-(aminomethyl)-3H-2-benzofuran-1-one;hydrochloride
CID 167718187

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxo-1H-2-benzofuran-5-yl)but-3-enoic acid?
The IUPAC name of 4-(3-oxo-1H-2-benzofuran-5-yl)but-3-enoic acid (CID 170483721) is 4-(3-oxo-1H-2-benzofuran-5-yl)but-3-enoic acid.
What is the SMILES notation for 4-(3-oxo-1H-2-benzofuran-5-yl)but-3-enoic acid?
The canonical SMILES for 4-(3-oxo-1H-2-benzofuran-5-yl)but-3-enoic acid is O=C(O)CC=Cc1ccc2c(c1)C(=O)OC2.
What is the InChIKey of 4-(3-oxo-1H-2-benzofuran-5-yl)but-3-enoic acid?
The InChIKey is QZJWNBZPHWJQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c13-11(14)3-1-2-8-4-5-9-7-16-12(15)10(9)6-8/h1-2,4-6H,3,7H2,(H,13,14).
What are the key properties of 4-(3-oxo-1H-2-benzofuran-5-yl)but-3-enoic acid?
4-(3-oxo-1H-2-benzofuran-5-yl)but-3-enoic acid has a molecular weight of 218.21 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-1H-2-benzofuran-5-yl)but-3-enoic acid is sourced from PubChem (CID 170483721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).