4-chloro-3-(2-phenylethynyl)-N-pyridin-3-ylbenzamide

C20H13ClN2O — CID 58791111

IUPAC4-chloro-3-(2-phenylethynyl)-N-pyridin-3-ylbenzamide
SMILESO=C(Nc1cccnc1)c1ccc(Cl)c(C#Cc2ccccc2)c1
InChIInChI=1S/C20H13ClN2O/c21-19-11-10-17(20(24)23-18-7-4-12-22-14-18)13-16(19)9-8-15-5-2-1-3-6-15/h1-7,10-14H,(H,23,24)
InChIKeyPNPDYWYNXXNDGE-UHFFFAOYSA-N
MW332.79 g/mol
LogP4.39
Rot. Bonds2

About 4-chloro-3-(2-phenylethynyl)-N-pyridin-3-ylbenzamide

4-chloro-3-(2-phenylethynyl)-N-pyridin-3-ylbenzamide (PubChem CID 58791111) has the molecular formula C20H13ClN2O and a molecular weight of 332.79 g/mol. Its IUPAC name is 4-chloro-3-(2-phenylethynyl)-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name4-chloro-3-(2-phenylethynyl)-N-pyridin-3-ylbenzamide
PubChem CID58791111
Molecular FormulaC20H13ClN2O
Molecular Weight332.79 g/mol
Exact Mass332.07
IUPAC Name4-chloro-3-(2-phenylethynyl)-N-pyridin-3-ylbenzamide
SMILESO=C(Nc1cccnc1)c1ccc(Cl)c(C#Cc2ccccc2)c1
InChIInChI=1S/C20H13ClN2O/c21-19-11-10-17(20(24)23-18-7-4-12-22-14-18)13-16(19)9-8-15-5-2-1-3-6-15/h1-7,10-14H,(H,23,24)
InChIKeyPNPDYWYNXXNDGE-UHFFFAOYSA-N
XLogP4.39
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 54.39
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

3-chloro-4-(4-hydroxybut-1-ynyl)-N-pyridin-3-ylbenzamide
CID 81288851
N-pyridin-3-ylbenzamide;dihydrochloride
CID 174671785
1-N,3-N-dipyridin-3-ylbenzene-1,3-dicarboxamide
CID 679756
3,5-dichloro-N-pyridin-3-ylbenzamide
CID 1245821
3-phenyl-N-pyridin-3-ylbenzamide
CID 110723041
4-[(4-chlorobenzoyl)amino]-N-pyridin-3-ylbenzamide
CID 38754764
2-chloro-5-[(3,5-dichlorobenzoyl)amino]-N-pyridin-3-ylbenzamide
CID 44561918
3,4-dichloro-N-[2-oxo-2-(pyridin-3-ylamino)ethyl]benzamide
CID 26592239
4-hydroxy-N-pyridin-3-ylbenzamide
CID 15965764
2-chloro-5-hydroxy-N-pyridin-3-ylbenzamide
CID 106501191
N-(4-chlorophenyl)-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 2822311
4-chloro-N-pyridin-3-ylquinoline-2-carboxamide
CID 63376160

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-phenylethynyl)-N-pyridin-3-ylbenzamide?
The IUPAC name of 4-chloro-3-(2-phenylethynyl)-N-pyridin-3-ylbenzamide (CID 58791111) is 4-chloro-3-(2-phenylethynyl)-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 4-chloro-3-(2-phenylethynyl)-N-pyridin-3-ylbenzamide?
The canonical SMILES for 4-chloro-3-(2-phenylethynyl)-N-pyridin-3-ylbenzamide is O=C(Nc1cccnc1)c1ccc(Cl)c(C#Cc2ccccc2)c1.
What is the InChIKey of 4-chloro-3-(2-phenylethynyl)-N-pyridin-3-ylbenzamide?
The InChIKey is PNPDYWYNXXNDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O/c21-19-11-10-17(20(24)23-18-7-4-12-22-14-18)13-16(19)9-8-15-5-2-1-3-6-15/h1-7,10-14H,(H,23,24).
What are the key properties of 4-chloro-3-(2-phenylethynyl)-N-pyridin-3-ylbenzamide?
4-chloro-3-(2-phenylethynyl)-N-pyridin-3-ylbenzamide has a molecular weight of 332.79 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-phenylethynyl)-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 58791111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).