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

C10H6Cl2O3 — CID 6172511

IUPAC(E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H6Cl2O3/c11-7-2-1-6(5-8(7)12)9(13)3-4-10(14)15/h1-5H,(H,14,15)/b4-3+
InChIKeyXIZWELOARFUPLO-ONEGZZNKSA-N
MW245.06 g/mol
LogP2.82
Rot. Bonds3

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

(E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid (PubChem CID 6172511) has the molecular formula C10H6Cl2O3 and a molecular weight of 245.06 g/mol. Its IUPAC name is (E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
PubChem CID6172511
Molecular FormulaC10H6Cl2O3
Molecular Weight245.06 g/mol
Exact Mass243.97
IUPAC Name(E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H6Cl2O3/c11-7-2-1-6(5-8(7)12)9(13)3-4-10(14)15/h1-5H,(H,14,15)/b4-3+
InChIKeyXIZWELOARFUPLO-ONEGZZNKSA-N
XLogP2.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.06
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)hexa-2,4-dien-1-one
CID 123362586
(2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioic acid
CID 89389823
(E)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoic acid
CID 6199583
(Z)-3-(3-chloroanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 20786873
λ2-plumbane;4-oxo-4-phenylbut-2-enoic acid
CID 173413891
3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-2-enoic acid
CID 57367550
(E)-1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 17022978
(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 51665567
1-(3-chloro-4-methylphenyl)but-2-en-1-one
CID 162367036
1-(3,4-dichlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)but-2-ene-1,4-dione
CID 73446604
(Z)-3-(3-acetylanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 5350578
(E)-1-(4-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 12051019

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid (CID 6172511) is (E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid?
The InChIKey is XIZWELOARFUPLO-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H6Cl2O3/c11-7-2-1-6(5-8(7)12)9(13)3-4-10(14)15/h1-5H,(H,14,15)/b4-3+.
What are the key properties of (E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid?
(E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid has a molecular weight of 245.06 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 6172511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).