4-(5-chloro-1-benzofuran-2-yl)-4-oxobut-2-enoic acid

C12H7ClO4 — CID 131881356

IUPAC4-(5-chloro-1-benzofuran-2-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C12H7ClO4/c13-8-1-3-10-7(5-8)6-11(17-10)9(14)2-4-12(15)16/h1-6H,(H,15,16)
InChIKeyUJEURDYCTYCQGW-UHFFFAOYSA-N
MW250.64 g/mol
LogP2.91
Rot. Bonds3

About 4-(5-chloro-1-benzofuran-2-yl)-4-oxobut-2-enoic acid

4-(5-chloro-1-benzofuran-2-yl)-4-oxobut-2-enoic acid (PubChem CID 131881356) has the molecular formula C12H7ClO4 and a molecular weight of 250.64 g/mol. Its IUPAC name is 4-(5-chloro-1-benzofuran-2-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(5-chloro-1-benzofuran-2-yl)-4-oxobut-2-enoic acid
PubChem CID131881356
Molecular FormulaC12H7ClO4
Molecular Weight250.64 g/mol
Exact Mass250.00
IUPAC Name4-(5-chloro-1-benzofuran-2-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C12H7ClO4/c13-8-1-3-10-7(5-8)6-11(17-10)9(14)2-4-12(15)16/h1-6H,(H,15,16)
InChIKeyUJEURDYCTYCQGW-UHFFFAOYSA-N
XLogP2.91
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.64
LogP ≤ 52.91
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)-1-(5-chloro-1-benzofuran-2-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 27105737
1-(5-chloro-1-benzofuran-2-yl)-3-(3-chloro-4-hydroxyphenyl)prop-2-en-1-one
CID 75921748
5-chloro-1-benzofuran-2-carboxylate
CID 6956015
1-(5-chloro-1-benzofuran-2-yl)propan-1-one
CID 65425941
2-amino-1-(5-chloro-1-benzofuran-2-yl)pent-4-en-1-one
CID 114737306
(5-chloro-1-benzofuran-2-yl)-(5-chloro-2-fluorophenyl)methanone
CID 114885265
3-amino-1-(5-chloro-1-benzofuran-2-yl)-2,2-dimethylpropan-1-one
CID 114737160
4-amino-1-(5-chloro-1-benzofuran-2-yl)butan-1-one
CID 114736251
(E)-1-(1-benzofuran-2-yl)-3-(5-chloro-2-hydroxyphenyl)prop-2-en-1-one
CID 11587472
5-chloro-N-(3,5-dichlorophenyl)-1-benzofuran-2-carboxamide
CID 19240955
(5-chloro-1-benzofuran-2-yl)-(5-methylfuran-2-yl)methanone
CID 29076016
N-tert-butyl-5-chloro-1-benzofuran-2-carboxamide
CID 19240925

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1-benzofuran-2-yl)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(5-chloro-1-benzofuran-2-yl)-4-oxobut-2-enoic acid (CID 131881356) is 4-(5-chloro-1-benzofuran-2-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(5-chloro-1-benzofuran-2-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(5-chloro-1-benzofuran-2-yl)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 4-(5-chloro-1-benzofuran-2-yl)-4-oxobut-2-enoic acid?
The InChIKey is UJEURDYCTYCQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClO4/c13-8-1-3-10-7(5-8)6-11(17-10)9(14)2-4-12(15)16/h1-6H,(H,15,16).
What are the key properties of 4-(5-chloro-1-benzofuran-2-yl)-4-oxobut-2-enoic acid?
4-(5-chloro-1-benzofuran-2-yl)-4-oxobut-2-enoic acid has a molecular weight of 250.64 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1-benzofuran-2-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 131881356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).