4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid

C11H9ClO4 — CID 77055038

IUPAC4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(=O)C=CC(=O)O)c(Cl)c1
InChIInChI=1S/C11H9ClO4/c1-16-7-2-3-8(9(12)6-7)10(13)4-5-11(14)15/h2-6H,1H3,(H,14,15)
InChIKeyOFPMYRYAXINAKW-UHFFFAOYSA-N
MW240.64 g/mol
LogP2.17
Rot. Bonds4

About 4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid

4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid (PubChem CID 77055038) has the molecular formula C11H9ClO4 and a molecular weight of 240.64 g/mol. Its IUPAC name is 4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid
PubChem CID77055038
Molecular FormulaC11H9ClO4
Molecular Weight240.64 g/mol
Exact Mass240.02
IUPAC Name4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(=O)C=CC(=O)O)c(Cl)c1
InChIInChI=1S/C11H9ClO4/c1-16-7-2-3-8(9(12)6-7)10(13)4-5-11(14)15/h2-6H,1H3,(H,14,15)
InChIKeyOFPMYRYAXINAKW-UHFFFAOYSA-N
XLogP2.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.64
LogP ≤ 52.17
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-(2-hydroxy-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 12741452
(E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 82638845
4-(2-hydroxy-5-methoxyphenyl)-4-oxobut-2-enoic acid
CID 54521198
3-[3-(2-chloro-4-methoxyphenyl)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid
CID 175184467
(E)-4-(2,3-dichloro-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 82551153
methyl (E)-4-(2-chloro-4-ethoxyphenyl)-4-oxobut-2-enoate
CID 82551811
methyl (Z)-4-(2-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82551820
1-(2-chloro-4-methoxyphenyl)-3-(methylamino)propan-1-one
CID 95447653
4-amino-1-(2-chloro-4-methoxyphenyl)pentan-1-one
CID 116916226
1-(2-chloro-5-methoxyphenyl)prop-2-en-1-one
CID 130136741
(E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoic acid
CID 99769967
2-chloro-4-(3,5-dimethoxyphenoxy)benzoic acid
CID 62946260

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid (CID 77055038) is 4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid is COc1ccc(C(=O)C=CC(=O)O)c(Cl)c1.
What is the InChIKey of 4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid?
The InChIKey is OFPMYRYAXINAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO4/c1-16-7-2-3-8(9(12)6-7)10(13)4-5-11(14)15/h2-6H,1H3,(H,14,15).
What are the key properties of 4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid?
4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid has a molecular weight of 240.64 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 77055038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).