(E)-2,3-dichloro-4-(2,5-dimethylphenyl)-4-oxobut-2-enoic acid

C12H10Cl2O3 — CID 2780047

IUPAC(E)-2,3-dichloro-4-(2,5-dimethylphenyl)-4-oxobut-2-enoic acid
SMILESCc1ccc(C)c(C(=O)/C(Cl)=C(\Cl)C(=O)O)c1
InChIInChI=1S/C12H10Cl2O3/c1-6-3-4-7(2)8(5-6)11(15)9(13)10(14)12(16)17/h3-5H,1-2H3,(H,16,17)/b10-9+
InChIKeySZYIVTYQGGBQGW-MDZDMXLPSA-N
MW273.12 g/mol
LogP3.26
Rot. Bonds3

About (E)-2,3-dichloro-4-(2,5-dimethylphenyl)-4-oxobut-2-enoic acid

(E)-2,3-dichloro-4-(2,5-dimethylphenyl)-4-oxobut-2-enoic acid (PubChem CID 2780047) has the molecular formula C12H10Cl2O3 and a molecular weight of 273.12 g/mol. Its IUPAC name is (E)-2,3-dichloro-4-(2,5-dimethylphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-2,3-dichloro-4-(2,5-dimethylphenyl)-4-oxobut-2-enoic acid
PubChem CID2780047
Molecular FormulaC12H10Cl2O3
Molecular Weight273.12 g/mol
Exact Mass272.00
IUPAC Name(E)-2,3-dichloro-4-(2,5-dimethylphenyl)-4-oxobut-2-enoic acid
SMILESCc1ccc(C)c(C(=O)/C(Cl)=C(\Cl)C(=O)O)c1
InChIInChI=1S/C12H10Cl2O3/c1-6-3-4-7(2)8(5-6)11(15)9(13)10(14)12(16)17/h3-5H,1-2H3,(H,16,17)/b10-9+
InChIKeySZYIVTYQGGBQGW-MDZDMXLPSA-N
XLogP3.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.12
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-(2,5-dimethylphenyl)ethanone
CID 2363693
(Z)-1,2-bis(2,5-dimethylphenyl)ethene-1,2-diol
CID 126634568
aluminum tris(2,5-dimethylbenzoate)
CID 22604903
1-(2,5-dimethylphenyl)-2-pyrrolidin-1-ylethane-1,2-dione
CID 82115815
5-(2-tert-butyl-3-methylphenyl)-2,3-dichloro-4,5-dioxopent-2-enoic acid
CID 88612128
2-bromo-1-(2,5-dimethylphenyl)-2-methylpropan-1-one
CID 121000550
(Z)-1-(2,5-dimethylphenyl)prop-1-en-1-amine
CID 144516209
N',2,5-trimethylbenzohydrazide
CID 116846828
4-chloro-5-(2,5-dimethylphenyl)-5-oxopentanoic acid
CID 82120212
(Z)-2-(2,5-dimethylphenyl)-3-(2-methylphenyl)prop-2-enoic acid
CID 83954371
2-[(2,5-dimethylbenzoyl)-methylamino]acetic acid
CID 18071913
2,5-dimethylbenzoic acid;2,5-dimethylbenzonitrile
CID 160621649

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dichloro-4-(2,5-dimethylphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-2,3-dichloro-4-(2,5-dimethylphenyl)-4-oxobut-2-enoic acid (CID 2780047) is (E)-2,3-dichloro-4-(2,5-dimethylphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-2,3-dichloro-4-(2,5-dimethylphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-2,3-dichloro-4-(2,5-dimethylphenyl)-4-oxobut-2-enoic acid is Cc1ccc(C)c(C(=O)/C(Cl)=C(\Cl)C(=O)O)c1.
What is the InChIKey of (E)-2,3-dichloro-4-(2,5-dimethylphenyl)-4-oxobut-2-enoic acid?
The InChIKey is SZYIVTYQGGBQGW-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H10Cl2O3/c1-6-3-4-7(2)8(5-6)11(15)9(13)10(14)12(16)17/h3-5H,1-2H3,(H,16,17)/b10-9+.
What are the key properties of (E)-2,3-dichloro-4-(2,5-dimethylphenyl)-4-oxobut-2-enoic acid?
(E)-2,3-dichloro-4-(2,5-dimethylphenyl)-4-oxobut-2-enoic acid has a molecular weight of 273.12 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dichloro-4-(2,5-dimethylphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 2780047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).