2-[2-(4-methylphenyl)ethynyl]-N-phenylbenzamide

C22H17NO — CID 102453859

IUPAC2-[2-(4-methylphenyl)ethynyl]-N-phenylbenzamide
SMILESCc1ccc(C#Cc2ccccc2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H17NO/c1-17-11-13-18(14-12-17)15-16-19-7-5-6-10-21(19)22(24)23-20-8-3-2-4-9-20/h2-14H,1H3,(H,23,24)
InChIKeyDNLXRAPZFQSPHS-UHFFFAOYSA-N
MW311.38 g/mol
LogP4.65
Rot. Bonds2

About 2-[2-(4-methylphenyl)ethynyl]-N-phenylbenzamide

2-[2-(4-methylphenyl)ethynyl]-N-phenylbenzamide (PubChem CID 102453859) has the molecular formula C22H17NO and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)ethynyl]-N-phenylbenzamide.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)ethynyl]-N-phenylbenzamide
PubChem CID102453859
Molecular FormulaC22H17NO
Molecular Weight311.38 g/mol
Exact Mass311.13
IUPAC Name2-[2-(4-methylphenyl)ethynyl]-N-phenylbenzamide
SMILESCc1ccc(C#Cc2ccccc2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H17NO/c1-17-11-13-18(14-12-17)15-16-19-7-5-6-10-21(19)22(24)23-20-8-3-2-4-9-20/h2-14H,1H3,(H,23,24)
InChIKeyDNLXRAPZFQSPHS-UHFFFAOYSA-N
XLogP4.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-2-(2-phenylethynyl)benzamide
CID 135017880
N-(4-bromophenyl)-2-(2-phenylethynyl)benzamide
CID 135017964
2-ethynyl-N-phenylbenzamide
CID 25216325
2-hex-1-ynyl-N-phenylbenzamide
CID 102337761
1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797
2-[(4-methylbenzoyl)amino]-N-phenylbenzamide
CID 913419
4-[2-(2-acetylphenyl)ethynyl]benzoic acid
CID 70289868
2-[2-(4-methylphenyl)ethynyl]phenol
CID 20579578
5-methyl-2-(4-methylphenyl)-N-phenylbenzamide
CID 173213744
2-(4-hydroxybut-1-ynyl)-N-(3-methylphenyl)benzamide
CID 60817631
2-(2-cyanophenyl)sulfanyl-N-phenylbenzamide
CID 1471282
2-ethyl-N-(4-methylphenyl)benzamide
CID 20613365

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)ethynyl]-N-phenylbenzamide?
The IUPAC name of 2-[2-(4-methylphenyl)ethynyl]-N-phenylbenzamide (CID 102453859) is 2-[2-(4-methylphenyl)ethynyl]-N-phenylbenzamide.
What is the SMILES notation for 2-[2-(4-methylphenyl)ethynyl]-N-phenylbenzamide?
The canonical SMILES for 2-[2-(4-methylphenyl)ethynyl]-N-phenylbenzamide is Cc1ccc(C#Cc2ccccc2C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)ethynyl]-N-phenylbenzamide?
The InChIKey is DNLXRAPZFQSPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO/c1-17-11-13-18(14-12-17)15-16-19-7-5-6-10-21(19)22(24)23-20-8-3-2-4-9-20/h2-14H,1H3,(H,23,24).
What are the key properties of 2-[2-(4-methylphenyl)ethynyl]-N-phenylbenzamide?
2-[2-(4-methylphenyl)ethynyl]-N-phenylbenzamide has a molecular weight of 311.38 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)ethynyl]-N-phenylbenzamide is sourced from PubChem (CID 102453859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).