2-(3-acetyl-4-chlorophenyl)-1-(5-prop-1-ynyl-2-pyridinyl)ethanone

C18H14ClNO2 — CID 160971072

IUPAC2-(3-acetyl-4-chlorophenyl)-1-(5-prop-1-ynyl-2-pyridinyl)ethanone
SMILESCC#Cc1ccc(C(=O)Cc2ccc(Cl)c(C(C)=O)c2)nc1
InChIInChI=1S/C18H14ClNO2/c1-3-4-13-6-8-17(20-11-13)18(22)10-14-5-7-16(19)15(9-14)12(2)21/h5-9,11H,10H2,1-2H3
InChIKeySYGJIWDKWKLPAN-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.73
Rot. Bonds4

About 2-(3-acetyl-4-chlorophenyl)-1-(5-prop-1-ynyl-2-pyridinyl)ethanone

2-(3-acetyl-4-chlorophenyl)-1-(5-prop-1-ynyl-2-pyridinyl)ethanone (PubChem CID 160971072) has the molecular formula C18H14ClNO2 and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-(3-acetyl-4-chlorophenyl)-1-(5-prop-1-ynyl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-(3-acetyl-4-chlorophenyl)-1-(5-prop-1-ynyl-2-pyridinyl)ethanone
PubChem CID160971072
Molecular FormulaC18H14ClNO2
Molecular Weight311.77 g/mol
Exact Mass311.07
IUPAC Name2-(3-acetyl-4-chlorophenyl)-1-(5-prop-1-ynyl-2-pyridinyl)ethanone
SMILESCC#Cc1ccc(C(=O)Cc2ccc(Cl)c(C(C)=O)c2)nc1
InChIInChI=1S/C18H14ClNO2/c1-3-4-13-6-8-17(20-11-13)18(22)10-14-5-7-16(19)15(9-14)12(2)21/h5-9,11H,10H2,1-2H3
InChIKeySYGJIWDKWKLPAN-UHFFFAOYSA-N
XLogP3.73
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-acetyl-4-fluorophenyl)-1-(5-fluoro-2-pyridinyl)ethanone;1-(5-amino-2-fluorophenyl)ethanone
CID 158154885
(6S)-2-amino-6-[2-fluoro-5-[2-oxo-2-(5-prop-1-ynyl-2-pyridinyl)ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 161162545
2-(3-acetyl-4-chlorophenyl)acetonitrile
CID 155264385
1-(5-amino-2-pyridinyl)-2-(3,4-dimethylphenyl)ethanone
CID 116605271
5-(3-aminoprop-1-ynyl)-N-(3,5-dimethylphenyl)pyridine-2-carboxamide
CID 62958354
2-(3,4-dichlorophenyl)-1-(6-methyl-2-pyridinyl)ethanone
CID 63554876
2-(2-chloro-5-fluorophenyl)-1-(5-chloro-2-pyridinyl)ethanone
CID 102617766
1-[5-(3,4-dichlorophenoxy)-2-pyridinyl]propan-1-one
CID 112583858
2-(3,4-dichlorophenyl)-1-(3,5-dimethyl-2-pyridinyl)ethanone
CID 113365492
2-(3,5-dimethylphenyl)-1-pyrimidin-4-ylethanone
CID 63989758
2-(6-acetyl-3-pyridinyl)-1-phenylethanone
CID 159930313
methyl N'-[(4-chlorophenyl)-[3-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate
CID 58055885

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-4-chlorophenyl)-1-(5-prop-1-ynyl-2-pyridinyl)ethanone?
The IUPAC name of 2-(3-acetyl-4-chlorophenyl)-1-(5-prop-1-ynyl-2-pyridinyl)ethanone (CID 160971072) is 2-(3-acetyl-4-chlorophenyl)-1-(5-prop-1-ynyl-2-pyridinyl)ethanone.
What is the SMILES notation for 2-(3-acetyl-4-chlorophenyl)-1-(5-prop-1-ynyl-2-pyridinyl)ethanone?
The canonical SMILES for 2-(3-acetyl-4-chlorophenyl)-1-(5-prop-1-ynyl-2-pyridinyl)ethanone is CC#Cc1ccc(C(=O)Cc2ccc(Cl)c(C(C)=O)c2)nc1.
What is the InChIKey of 2-(3-acetyl-4-chlorophenyl)-1-(5-prop-1-ynyl-2-pyridinyl)ethanone?
The InChIKey is SYGJIWDKWKLPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO2/c1-3-4-13-6-8-17(20-11-13)18(22)10-14-5-7-16(19)15(9-14)12(2)21/h5-9,11H,10H2,1-2H3.
What are the key properties of 2-(3-acetyl-4-chlorophenyl)-1-(5-prop-1-ynyl-2-pyridinyl)ethanone?
2-(3-acetyl-4-chlorophenyl)-1-(5-prop-1-ynyl-2-pyridinyl)ethanone has a molecular weight of 311.77 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-4-chlorophenyl)-1-(5-prop-1-ynyl-2-pyridinyl)ethanone is sourced from PubChem (CID 160971072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).