1-[3-chloro-4-(4-hydroxybut-1-enyl)phenyl]ethanone

C12H13ClO2 — CID 170476846

IUPAC1-[3-chloro-4-(4-hydroxybut-1-enyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C=CCCO)c(Cl)c1
InChIInChI=1S/C12H13ClO2/c1-9(15)11-6-5-10(12(13)8-11)4-2-3-7-14/h2,4-6,8,14H,3,7H2,1H3
InChIKeyKUQKUVISZHIENL-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.94
Rot. Bonds4

About 1-[3-chloro-4-(4-hydroxybut-1-enyl)phenyl]ethanone

1-[3-chloro-4-(4-hydroxybut-1-enyl)phenyl]ethanone (PubChem CID 170476846) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 1-[3-chloro-4-(4-hydroxybut-1-enyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-4-(4-hydroxybut-1-enyl)phenyl]ethanone
PubChem CID170476846
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name1-[3-chloro-4-(4-hydroxybut-1-enyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C=CCCO)c(Cl)c1
InChIInChI=1S/C12H13ClO2/c1-9(15)11-6-5-10(12(13)8-11)4-2-3-7-14/h2,4-6,8,14H,3,7H2,1H3
InChIKeyKUQKUVISZHIENL-UHFFFAOYSA-N
XLogP2.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[3-chloro-4-(4-hydroxybut-1-enyl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-aminobut-1-enyl)-3-chlorophenyl]ethanone
CID 170487216
1-[3-chloro-4-(4-sulfanylbut-1-enyl)phenyl]ethanone
CID 170478621
1-[4-(3-aminoprop-1-enyl)-3-chlorophenyl]ethanone
CID 169463817
4-(2-chloro-4-methylphenyl)but-3-en-1-ol
CID 170476087
1-[4-(4-hydroxybut-1-enyl)-3-nitrophenyl]ethanone
CID 170477451
1-[5-(4-hydroxybut-1-enyl)-3-pyridinyl]ethanone
CID 170476646
1-[4-fluoro-2-(4-hydroxybut-1-enyl)phenyl]ethanone
CID 170476850
1-[3-(3-chloroprop-1-enyl)-4-methylphenyl]ethanone
CID 169477614
2-(4-acetyl-2-chlorophenyl)acetic acid
CID 23106770
1-[3-[(E)-hex-1-enyl]phenyl]ethanone
CID 10512317
1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone
CID 170487445
(E)-4-(2,3-dichlorophenyl)but-3-en-1-ol
CID 173173515

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(4-hydroxybut-1-enyl)phenyl]ethanone?
The IUPAC name of 1-[3-chloro-4-(4-hydroxybut-1-enyl)phenyl]ethanone (CID 170476846) is 1-[3-chloro-4-(4-hydroxybut-1-enyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-4-(4-hydroxybut-1-enyl)phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-4-(4-hydroxybut-1-enyl)phenyl]ethanone is CC(=O)c1ccc(C=CCCO)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(4-hydroxybut-1-enyl)phenyl]ethanone?
The InChIKey is KUQKUVISZHIENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-9(15)11-6-5-10(12(13)8-11)4-2-3-7-14/h2,4-6,8,14H,3,7H2,1H3.
What are the key properties of 1-[3-chloro-4-(4-hydroxybut-1-enyl)phenyl]ethanone?
1-[3-chloro-4-(4-hydroxybut-1-enyl)phenyl]ethanone has a molecular weight of 224.69 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(4-hydroxybut-1-enyl)phenyl]ethanone is sourced from PubChem (CID 170476846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).