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

C10H6Cl2O3 — CID 103200139

IUPAC(E)-4-(3,5-dichlorophenyl)-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C/c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C10H6Cl2O3/c11-7-3-6(4-8(12)5-7)1-2-9(13)10(14)15/h1-5H,(H,14,15)/b2-1+
InChIKeyBCWIHXDFXGSCPG-OWOJBTEDSA-N
MW245.06 g/mol
LogP2.66
Rot. Bonds3

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

(E)-4-(3,5-dichlorophenyl)-2-oxobut-3-enoic acid (PubChem CID 103200139) has the molecular formula C10H6Cl2O3 and a molecular weight of 245.06 g/mol. Its IUPAC name is (E)-4-(3,5-dichlorophenyl)-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(3,5-dichlorophenyl)-2-oxobut-3-enoic acid
PubChem CID103200139
Molecular FormulaC10H6Cl2O3
Molecular Weight245.06 g/mol
Exact Mass243.97
IUPAC Name(E)-4-(3,5-dichlorophenyl)-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C/c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C10H6Cl2O3/c11-7-3-6(4-8(12)5-7)1-2-9(13)10(14)15/h1-5H,(H,14,15)/b2-1+
InChIKeyBCWIHXDFXGSCPG-OWOJBTEDSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(E)-3-(3,5-dichlorophenyl)prop-2-enoic acid
CID 6442148
1,5-bis(3,5-dichlorophenyl)penta-1,4-dien-3-one
CID 67600794
(1E,4E)-1,5-bis(3,5-dichlorophenyl)penta-1,4-dien-3-one
CID 67600792
(Z)-3-(3,5-dichlorophenyl)prop-2-enamide
CID 170876496
3-(3-bromo-5-chlorophenyl)prop-2-enoic acid
CID 53401688
(E)-3-(3-chloro-5-iodophenyl)prop-2-enoic acid
CID 131238193
3-(2-carboxyethenyl)-5-chlorobenzoic acid
CID 169460616
(E)-4-(4-chlorothiophen-2-yl)-2-oxobut-3-enoic acid
CID 103200102
3-(3,5-dichlorophenyl)prop-2-enyl hydrogen carbonate
CID 175062030
(2R)-2-[3-(3,5-dichlorophenyl)prop-2-enoylamino]propanoic acid
CID 78972903
(E)-4-(2-bromo-4-chlorophenyl)-2-oxobut-3-enoic acid
CID 103200213
(E)-3-(3,5-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 138963100

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,5-dichlorophenyl)-2-oxobut-3-enoic acid?
The IUPAC name of (E)-4-(3,5-dichlorophenyl)-2-oxobut-3-enoic acid (CID 103200139) is (E)-4-(3,5-dichlorophenyl)-2-oxobut-3-enoic acid.
What is the SMILES notation for (E)-4-(3,5-dichlorophenyl)-2-oxobut-3-enoic acid?
The canonical SMILES for (E)-4-(3,5-dichlorophenyl)-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C/c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (E)-4-(3,5-dichlorophenyl)-2-oxobut-3-enoic acid?
The InChIKey is BCWIHXDFXGSCPG-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H6Cl2O3/c11-7-3-6(4-8(12)5-7)1-2-9(13)10(14)15/h1-5H,(H,14,15)/b2-1+.
What are the key properties of (E)-4-(3,5-dichlorophenyl)-2-oxobut-3-enoic acid?
(E)-4-(3,5-dichlorophenyl)-2-oxobut-3-enoic acid has a molecular weight of 245.06 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,5-dichlorophenyl)-2-oxobut-3-enoic acid is sourced from PubChem (CID 103200139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).