(E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid

C12H12O5 — CID 82159207

IUPAC(E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid
SMILESCOc1ccc(/C=C/C(=O)C(=O)O)c(OC)c1
InChIInChI=1S/C12H12O5/c1-16-9-5-3-8(11(7-9)17-2)4-6-10(13)12(14)15/h3-7H,1-2H3,(H,14,15)/b6-4+
InChIKeyAYRCHFOPMQTKCZ-GQCTYLIASA-N
MW236.22 g/mol
LogP1.37
Rot. Bonds5

About (E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid

(E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid (PubChem CID 82159207) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is (E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid
PubChem CID82159207
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name(E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid
SMILESCOc1ccc(/C=C/C(=O)C(=O)O)c(OC)c1
InChIInChI=1S/C12H12O5/c1-16-9-5-3-8(11(7-9)17-2)4-6-10(13)12(14)15/h3-7H,1-2H3,(H,14,15)/b6-4+
InChIKeyAYRCHFOPMQTKCZ-GQCTYLIASA-N
XLogP1.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
(2Z,4E)-5-(2,4-dimethoxyphenyl)-3-methylpenta-2,4-dienoic acid
CID 1368846
1-(2,4-dimethoxyphenyl)penta-1,4-dien-3-one
CID 175699870
(E)-3-(2,4-dimethoxyphenyl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 10131464
(3,4-dimethylphenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 732859
(4-chlorophenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 732877
sodium (2Z,4E)-5-(2,4-dimethoxyphenyl)-3-methylpenta-2,4-dienoate
CID 23662890
2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 82043566
(2R)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 92920815
1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 102603138
(E)-3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448321
(E)-N,N-bis(2-chloroethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 11012991

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid?
The IUPAC name of (E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid (CID 82159207) is (E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid.
What is the SMILES notation for (E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid?
The canonical SMILES for (E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid is COc1ccc(/C=C/C(=O)C(=O)O)c(OC)c1.
What is the InChIKey of (E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid?
The InChIKey is AYRCHFOPMQTKCZ-GQCTYLIASA-N. The full InChI is InChI=1S/C12H12O5/c1-16-9-5-3-8(11(7-9)17-2)4-6-10(13)12(14)15/h3-7H,1-2H3,(H,14,15)/b6-4+.
What are the key properties of (E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid?
(E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid has a molecular weight of 236.22 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid is sourced from PubChem (CID 82159207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).