N-[3-(4-acetylphenyl)prop-2-ynyl]-2-chlorobenzamide

C18H14ClNO2 — CID 90549491

IUPACN-[3-(4-acetylphenyl)prop-2-ynyl]-2-chlorobenzamide
SMILESCC(=O)c1ccc(C#CCNC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C18H14ClNO2/c1-13(21)15-10-8-14(9-11-15)5-4-12-20-18(22)16-6-2-3-7-17(16)19/h2-3,6-11H,12H2,1H3,(H,20,22)
InChIKeyCMYDDHDAJVIZLE-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.32
Rot. Bonds3

About N-[3-(4-acetylphenyl)prop-2-ynyl]-2-chlorobenzamide

N-[3-(4-acetylphenyl)prop-2-ynyl]-2-chlorobenzamide (PubChem CID 90549491) has the molecular formula C18H14ClNO2 and a molecular weight of 311.77 g/mol. Its IUPAC name is N-[3-(4-acetylphenyl)prop-2-ynyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[3-(4-acetylphenyl)prop-2-ynyl]-2-chlorobenzamide
PubChem CID90549491
Molecular FormulaC18H14ClNO2
Molecular Weight311.77 g/mol
Exact Mass311.07
IUPAC NameN-[3-(4-acetylphenyl)prop-2-ynyl]-2-chlorobenzamide
SMILESCC(=O)c1ccc(C#CCNC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C18H14ClNO2/c1-13(21)15-10-8-14(9-11-15)5-4-12-20-18(22)16-6-2-3-7-17(16)19/h2-3,6-11H,12H2,1H3,(H,20,22)
InChIKeyCMYDDHDAJVIZLE-UHFFFAOYSA-N
XLogP3.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-acetylphenyl)prop-2-ynyl]furan-2-carboxamide
CID 90549562
N-[3-(4-acetylphenyl)prop-2-ynyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 90549430
N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-difluorobenzamide
CID 90549499
1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(4-chlorophenyl)urea
CID 90553271
N-[3-(4-acetylphenyl)prop-2-ynyl]-3,5-dimethoxybenzamide
CID 90549483
1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(3,4-dichlorophenyl)urea
CID 90553274
N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(dimethylamino)benzamide
CID 90549625
2-chloro-N-[4-[di(propan-2-yl)amino]but-2-ynyl]benzamide
CID 71792481
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-(trifluoromethyl)benzamide
CID 90550064
N-[3-(4-acetylphenyl)prop-2-ynyl]-2-phenoxypropanamide
CID 90549528
N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-diethoxybenzamide
CID 90549485
N-[3-(4-acetylphenyl)prop-2-ynyl]-2-ethoxynaphthalene-1-carboxamide
CID 90549519

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetylphenyl)prop-2-ynyl]-2-chlorobenzamide?
The IUPAC name of N-[3-(4-acetylphenyl)prop-2-ynyl]-2-chlorobenzamide (CID 90549491) is N-[3-(4-acetylphenyl)prop-2-ynyl]-2-chlorobenzamide.
What is the SMILES notation for N-[3-(4-acetylphenyl)prop-2-ynyl]-2-chlorobenzamide?
The canonical SMILES for N-[3-(4-acetylphenyl)prop-2-ynyl]-2-chlorobenzamide is CC(=O)c1ccc(C#CCNC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of N-[3-(4-acetylphenyl)prop-2-ynyl]-2-chlorobenzamide?
The InChIKey is CMYDDHDAJVIZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO2/c1-13(21)15-10-8-14(9-11-15)5-4-12-20-18(22)16-6-2-3-7-17(16)19/h2-3,6-11H,12H2,1H3,(H,20,22).
What are the key properties of N-[3-(4-acetylphenyl)prop-2-ynyl]-2-chlorobenzamide?
N-[3-(4-acetylphenyl)prop-2-ynyl]-2-chlorobenzamide has a molecular weight of 311.77 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetylphenyl)prop-2-ynyl]-2-chlorobenzamide is sourced from PubChem (CID 90549491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).