4-(4-acetyl-3-chlorophenyl)but-3-enal

C12H11ClO2 — CID 170482150

IUPAC4-(4-acetyl-3-chlorophenyl)but-3-enal
SMILESCC(=O)c1ccc(C=CCC=O)cc1Cl
InChIInChI=1S/C12H11ClO2/c1-9(15)11-6-5-10(8-12(11)13)4-2-3-7-14/h2,4-8H,3H2,1H3
InChIKeyLSRXNDWNUCNVPK-UHFFFAOYSA-N
MW222.67 g/mol
LogP3.14
Rot. Bonds4

About 4-(4-acetyl-3-chlorophenyl)but-3-enal

4-(4-acetyl-3-chlorophenyl)but-3-enal (PubChem CID 170482150) has the molecular formula C12H11ClO2 and a molecular weight of 222.67 g/mol. Its IUPAC name is 4-(4-acetyl-3-chlorophenyl)but-3-enal.

Molecular Properties

Compound Name4-(4-acetyl-3-chlorophenyl)but-3-enal
PubChem CID170482150
Molecular FormulaC12H11ClO2
Molecular Weight222.67 g/mol
Exact Mass222.04
IUPAC Name4-(4-acetyl-3-chlorophenyl)but-3-enal
SMILESCC(=O)c1ccc(C=CCC=O)cc1Cl
InChIInChI=1S/C12H11ClO2/c1-9(15)11-6-5-10(8-12(11)13)4-2-3-7-14/h2,4-8H,3H2,1H3
InChIKeyLSRXNDWNUCNVPK-UHFFFAOYSA-N
XLogP3.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-bromoprop-1-enyl)-2-chlorophenyl]ethanone
CID 169475753
4-(4-acetyl-3-hydroxyphenyl)but-3-enal
CID 170482122
S-[4-(4-acetyl-3-chlorophenyl)but-3-enyl] ethanethioate
CID 170480416
2-[2-chloro-4-(4-oxobut-1-enyl)phenyl]acetic acid
CID 170482363
4-(3-chloro-4-methoxyphenyl)but-3-enal
CID 91126209
1-[2-chloro-5-(4-sulfanylbut-1-enyl)phenyl]ethanone
CID 170478619
methyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate
CID 169464022
methyl 2-chloro-4-(3-sulfanylprop-1-enyl)benzoate
CID 169455681
4-(6-acetyl-3-pyridinyl)but-3-enal
CID 170481951
2-hydroxy-5-(4-oxobut-1-enyl)benzamide
CID 170482288
9H-fluoren-9-ylmethyl N-[3-(4-acetyl-3-chlorophenyl)prop-2-enyl]carbamate
CID 169469856
3-chloro-5-(4-oxobut-1-enyl)pyridine-2-carboxylic acid
CID 170482249

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-3-chlorophenyl)but-3-enal?
The IUPAC name of 4-(4-acetyl-3-chlorophenyl)but-3-enal (CID 170482150) is 4-(4-acetyl-3-chlorophenyl)but-3-enal.
What is the SMILES notation for 4-(4-acetyl-3-chlorophenyl)but-3-enal?
The canonical SMILES for 4-(4-acetyl-3-chlorophenyl)but-3-enal is CC(=O)c1ccc(C=CCC=O)cc1Cl.
What is the InChIKey of 4-(4-acetyl-3-chlorophenyl)but-3-enal?
The InChIKey is LSRXNDWNUCNVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO2/c1-9(15)11-6-5-10(8-12(11)13)4-2-3-7-14/h2,4-8H,3H2,1H3.
What are the key properties of 4-(4-acetyl-3-chlorophenyl)but-3-enal?
4-(4-acetyl-3-chlorophenyl)but-3-enal has a molecular weight of 222.67 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-3-chlorophenyl)but-3-enal is sourced from PubChem (CID 170482150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).