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

C11H8Cl2O4 — CID 82551153

IUPAC(E)-4-(2,3-dichloro-4-methoxyphenyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(=O)/C=C/C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C11H8Cl2O4/c1-17-8-4-2-6(10(12)11(8)13)7(14)3-5-9(15)16/h2-5H,1H3,(H,15,16)/b5-3+
InChIKeyNNHMHILJZJJERE-HWKANZROSA-N
MW275.09 g/mol
LogP2.83
Rot. Bonds4

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

(E)-4-(2,3-dichloro-4-methoxyphenyl)-4-oxobut-2-enoic acid (PubChem CID 82551153) has the molecular formula C11H8Cl2O4 and a molecular weight of 275.09 g/mol. Its IUPAC name is (E)-4-(2,3-dichloro-4-methoxyphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,3-dichloro-4-methoxyphenyl)-4-oxobut-2-enoic acid
PubChem CID82551153
Molecular FormulaC11H8Cl2O4
Molecular Weight275.09 g/mol
Exact Mass273.98
IUPAC Name(E)-4-(2,3-dichloro-4-methoxyphenyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(=O)/C=C/C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C11H8Cl2O4/c1-17-8-4-2-6(10(12)11(8)13)7(14)3-5-9(15)16/h2-5H,1H3,(H,15,16)/b5-3+
InChIKeyNNHMHILJZJJERE-HWKANZROSA-N
XLogP2.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.09
LogP ≤ 52.83
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

4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid
CID 77055045
4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 77055038
(E)-4-(8-methoxyquinolin-5-yl)-4-oxobut-2-enoic acid
CID 93193155
(E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoic acid
CID 64717125
(2,3-dichloro-4-methoxyphenyl)-(2-methoxyphenyl)methanone
CID 14012570
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 7948022
(E)-4-(2-hydroxy-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 12741452
(E)-3-(2,3-dichloro-6-methoxyphenyl)prop-2-enoic acid
CID 171009257
(1-aminocyclopropyl)-(2,3-dichloro-4-methoxyphenyl)methanone
CID 116924357
1-(3-chloro-4-methoxy-2-methylphenyl)ethanone
CID 171007729
(E)-4-(3-tert-butyl-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 82090753
4-(2-hydroxy-5-methoxyphenyl)-4-oxobut-2-enoic acid
CID 54521198

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,3-dichloro-4-methoxyphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2,3-dichloro-4-methoxyphenyl)-4-oxobut-2-enoic acid (CID 82551153) is (E)-4-(2,3-dichloro-4-methoxyphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2,3-dichloro-4-methoxyphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2,3-dichloro-4-methoxyphenyl)-4-oxobut-2-enoic acid is COc1ccc(C(=O)/C=C/C(=O)O)c(Cl)c1Cl.
What is the InChIKey of (E)-4-(2,3-dichloro-4-methoxyphenyl)-4-oxobut-2-enoic acid?
The InChIKey is NNHMHILJZJJERE-HWKANZROSA-N. The full InChI is InChI=1S/C11H8Cl2O4/c1-17-8-4-2-6(10(12)11(8)13)7(14)3-5-9(15)16/h2-5H,1H3,(H,15,16)/b5-3+.
What are the key properties of (E)-4-(2,3-dichloro-4-methoxyphenyl)-4-oxobut-2-enoic acid?
(E)-4-(2,3-dichloro-4-methoxyphenyl)-4-oxobut-2-enoic acid has a molecular weight of 275.09 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,3-dichloro-4-methoxyphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 82551153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).