4-(1,3-dihydro-2-benzofuran-5-yl)-4-oxobut-2-enoic acid

C12H10O4 — CID 77054962

IUPAC4-(1,3-dihydro-2-benzofuran-5-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)c1ccc2c(c1)COC2
InChIInChI=1S/C12H10O4/c13-11(3-4-12(14)15)8-1-2-9-6-16-7-10(9)5-8/h1-5H,6-7H2,(H,14,15)
InChIKeyRIMSVIRRANUSRG-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.54
Rot. Bonds3

About 4-(1,3-dihydro-2-benzofuran-5-yl)-4-oxobut-2-enoic acid

4-(1,3-dihydro-2-benzofuran-5-yl)-4-oxobut-2-enoic acid (PubChem CID 77054962) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is 4-(1,3-dihydro-2-benzofuran-5-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(1,3-dihydro-2-benzofuran-5-yl)-4-oxobut-2-enoic acid
PubChem CID77054962
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name4-(1,3-dihydro-2-benzofuran-5-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)c1ccc2c(c1)COC2
InChIInChI=1S/C12H10O4/c13-11(3-4-12(14)15)8-1-2-9-6-16-7-10(9)5-8/h1-5H,6-7H2,(H,14,15)
InChIKeyRIMSVIRRANUSRG-UHFFFAOYSA-N
XLogP1.54
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 ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoic acid
CID 6199583
2-amino-1-(1,3-dihydro-2-benzofuran-5-yl)ethanone
CID 65180261
(E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
CID 6172511
(E)-4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid
CID 6443879
1-(1,3-dihydro-2-benzofuran-5-carbonylamino)cyclopropane-1-carboxylic acid
CID 65452808
4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-4-oxobut-2-enoic acid
CID 77054964
N-prop-2-enyl-1,3-dihydro-2-benzofuran-5-carboxamide
CID 49192019
1,3-dihydro-2-benzofuran-5-yl-(2,4,6-trifluorophenyl)methanone
CID 63731843
1-(3,6,9,12,15,18-hexaoxabicyclo[18.4.0]tetracosa-1(20),21,23-trien-22-yl)ethanone
CID 23276908
4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobut-2-enoic acid
CID 77054967
1,3-dihydro-2-benzofuran-5-yl-(4-propan-2-ylphenyl)methanone
CID 63021603
3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2,2,3-trimethylbutanoic acid
CID 65261387

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydro-2-benzofuran-5-yl)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(1,3-dihydro-2-benzofuran-5-yl)-4-oxobut-2-enoic acid (CID 77054962) is 4-(1,3-dihydro-2-benzofuran-5-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(1,3-dihydro-2-benzofuran-5-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(1,3-dihydro-2-benzofuran-5-yl)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)c1ccc2c(c1)COC2.
What is the InChIKey of 4-(1,3-dihydro-2-benzofuran-5-yl)-4-oxobut-2-enoic acid?
The InChIKey is RIMSVIRRANUSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c13-11(3-4-12(14)15)8-1-2-9-6-16-7-10(9)5-8/h1-5H,6-7H2,(H,14,15).
What are the key properties of 4-(1,3-dihydro-2-benzofuran-5-yl)-4-oxobut-2-enoic acid?
4-(1,3-dihydro-2-benzofuran-5-yl)-4-oxobut-2-enoic acid has a molecular weight of 218.21 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydro-2-benzofuran-5-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 77054962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).