1-(4,5-dichloro-2-methylphenyl)-4-thiophen-2-ylbut-2-en-1-one

C15H12Cl2OS — CID 54240736

IUPAC1-(4,5-dichloro-2-methylphenyl)-4-thiophen-2-ylbut-2-en-1-one
SMILESCc1cc(Cl)c(Cl)cc1C(=O)C=CCc1cccs1
InChIInChI=1S/C15H12Cl2OS/c1-10-8-13(16)14(17)9-12(10)15(18)6-2-4-11-5-3-7-19-11/h2-3,5-9H,4H2,1H3
InChIKeyQPUQNPBWVFOYIF-UHFFFAOYSA-N
MW311.23 g/mol
LogP5.34
Rot. Bonds4

About 1-(4,5-dichloro-2-methylphenyl)-4-thiophen-2-ylbut-2-en-1-one

1-(4,5-dichloro-2-methylphenyl)-4-thiophen-2-ylbut-2-en-1-one (PubChem CID 54240736) has the molecular formula C15H12Cl2OS and a molecular weight of 311.23 g/mol. Its IUPAC name is 1-(4,5-dichloro-2-methylphenyl)-4-thiophen-2-ylbut-2-en-1-one.

Molecular Properties

Compound Name1-(4,5-dichloro-2-methylphenyl)-4-thiophen-2-ylbut-2-en-1-one
PubChem CID54240736
Molecular FormulaC15H12Cl2OS
Molecular Weight311.23 g/mol
Exact Mass310.00
IUPAC Name1-(4,5-dichloro-2-methylphenyl)-4-thiophen-2-ylbut-2-en-1-one
SMILESCc1cc(Cl)c(Cl)cc1C(=O)C=CCc1cccs1
InChIInChI=1S/C15H12Cl2OS/c1-10-8-13(16)14(17)9-12(10)15(18)6-2-4-11-5-3-7-19-11/h2-3,5-9H,4H2,1H3
InChIKeyQPUQNPBWVFOYIF-UHFFFAOYSA-N
XLogP5.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.23
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4,5-dichloro-2-methylphenyl)-4-thiophen-2-ylbut-2-en-1-one 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-(4,5-dichloro-2-methylphenyl)-3-phenylprop-2-en-1-one
CID 54190912
2-(3-bromoprop-2-enyl)thiophene
CID 173138002
(Z)-4-(2-methylphenyl)-1-thiophen-2-ylbut-3-en-2-one
CID 155128697
1-(3,4-dichlorophenyl)-4-thiophen-2-ylbutan-1-one
CID 105076244
1-(3,4-dichlorophenyl)-3-thiophen-2-ylpropan-2-one
CID 62621958
3,4-dichloro-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 18711929
carbonochloridic acid;2-ethylthiophene
CID 88766829
1-(5-methylfuran-2-yl)-2-thiophen-2-ylethanone
CID 61056697
2-chloro-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 62945920
1-(4-bromo-2-chlorophenyl)-2-thiophen-2-ylethanone
CID 61055078
3-[3-methyl-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 76936139
1-(4-methylfuran-3-yl)-2-thiophen-2-ylethanone
CID 131207475

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dichloro-2-methylphenyl)-4-thiophen-2-ylbut-2-en-1-one?
The IUPAC name of 1-(4,5-dichloro-2-methylphenyl)-4-thiophen-2-ylbut-2-en-1-one (CID 54240736) is 1-(4,5-dichloro-2-methylphenyl)-4-thiophen-2-ylbut-2-en-1-one.
What is the SMILES notation for 1-(4,5-dichloro-2-methylphenyl)-4-thiophen-2-ylbut-2-en-1-one?
The canonical SMILES for 1-(4,5-dichloro-2-methylphenyl)-4-thiophen-2-ylbut-2-en-1-one is Cc1cc(Cl)c(Cl)cc1C(=O)C=CCc1cccs1.
What is the InChIKey of 1-(4,5-dichloro-2-methylphenyl)-4-thiophen-2-ylbut-2-en-1-one?
The InChIKey is QPUQNPBWVFOYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2OS/c1-10-8-13(16)14(17)9-12(10)15(18)6-2-4-11-5-3-7-19-11/h2-3,5-9H,4H2,1H3.
What are the key properties of 1-(4,5-dichloro-2-methylphenyl)-4-thiophen-2-ylbut-2-en-1-one?
1-(4,5-dichloro-2-methylphenyl)-4-thiophen-2-ylbut-2-en-1-one has a molecular weight of 311.23 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dichloro-2-methylphenyl)-4-thiophen-2-ylbut-2-en-1-one is sourced from PubChem (CID 54240736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).