(E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-one

C10H9ClO2 — CID 176797692

IUPAC(E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)CO
InChIInChI=1S/C10H9ClO2/c11-9-4-1-8(2-5-9)3-6-10(13)7-12/h1-6,12H,7H2/b6-3+
InChIKeyJLVDIBWOEQWDEY-ZZXKWVIFSA-N
MW196.63 g/mol
LogP1.91
Rot. Bonds3

About (E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-one

(E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-one (PubChem CID 176797692) has the molecular formula C10H9ClO2 and a molecular weight of 196.63 g/mol. Its IUPAC name is (E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-one
PubChem CID176797692
Molecular FormulaC10H9ClO2
Molecular Weight196.63 g/mol
Exact Mass196.03
IUPAC Name(E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)CO
InChIInChI=1S/C10H9ClO2/c11-9-4-1-8(2-5-9)3-6-10(13)7-12/h1-6,12H,7H2/b6-3+
InChIKeyJLVDIBWOEQWDEY-ZZXKWVIFSA-N
XLogP1.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 51.91
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

(E)-4-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1-hydroxybut-3-en-2-one
CID 160801068
(E)-3-(4-chlorophenyl)prop-2-enoyl chloride
CID 11252649
(E)-4-(4-chlorophenyl)-1-[2-(4-chlorophenyl)ethenylsulfinyl]but-3-en-2-one
CID 66992774
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807
CID 59090945
CID 59090945
(E)-3-(4-chlorophenyl)prop-2-enoyl bromide
CID 19079844
(Z)-3-(4-chlorophenyl)prop-2-enamide
CID 25021411
zinc bis(3-(4-chlorophenyl)prop-2-enoate)
CID 158446938
(E,5S)-1,5-bis(4-chlorophenyl)hept-1-en-3-one
CID 23629422
(Z)-4-(4-chlorophenyl)but-3-en-1-ol
CID 117268088
(E)-N,N-di(butan-2-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 6272400
sodium 4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 130429832

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-one?
The IUPAC name of (E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-one (CID 176797692) is (E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-one.
What is the SMILES notation for (E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-one?
The canonical SMILES for (E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-one is O=C(/C=C/c1ccc(Cl)cc1)CO.
What is the InChIKey of (E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-one?
The InChIKey is JLVDIBWOEQWDEY-ZZXKWVIFSA-N. The full InChI is InChI=1S/C10H9ClO2/c11-9-4-1-8(2-5-9)3-6-10(13)7-12/h1-6,12H,7H2/b6-3+.
What are the key properties of (E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-one?
(E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-one has a molecular weight of 196.63 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-one is sourced from PubChem (CID 176797692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).