3-[2-(4-ethylphenyl)ethynyl]benzamide;(2Z,4Z)-3-methylhexa-2,4-diene

C24H27NO — CID 142094338

IUPAC3-[2-(4-ethylphenyl)ethynyl]benzamide;(2Z,4Z)-3-methylhexa-2,4-diene
SMILESC/C=C\C(C)=C/C.CCc1ccc(C#Cc2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C17H15NO.C7H12/c1-2-13-6-8-14(9-7-13)10-11-15-4-3-5-16(12-15)17(18)19;1-4-6-7(3)5-2/h3-9,12H,2H2,1H3,(H2,18,19);4-6H,1-3H3/b;6-4-,7-5-
InChIKeyAPLZWWPITXUYSS-WRFMUYTLSA-N
MW345.49 g/mol
LogP5.28
Rot. Bonds3

About 3-[2-(4-ethylphenyl)ethynyl]benzamide;(2Z,4Z)-3-methylhexa-2,4-diene

3-[2-(4-ethylphenyl)ethynyl]benzamide;(2Z,4Z)-3-methylhexa-2,4-diene (PubChem CID 142094338) has the molecular formula C24H27NO and a molecular weight of 345.49 g/mol. Its IUPAC name is 3-[2-(4-ethylphenyl)ethynyl]benzamide;(2Z,4Z)-3-methylhexa-2,4-diene.

Molecular Properties

Compound Name3-[2-(4-ethylphenyl)ethynyl]benzamide;(2Z,4Z)-3-methylhexa-2,4-diene
PubChem CID142094338
Molecular FormulaC24H27NO
Molecular Weight345.49 g/mol
Exact Mass345.21
IUPAC Name3-[2-(4-ethylphenyl)ethynyl]benzamide;(2Z,4Z)-3-methylhexa-2,4-diene
SMILESC/C=C\C(C)=C/C.CCc1ccc(C#Cc2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C17H15NO.C7H12/c1-2-13-6-8-14(9-7-13)10-11-15-4-3-5-16(12-15)17(18)19;1-4-6-7(3)5-2/h3-9,12H,2H2,1H3,(H2,18,19);4-6H,1-3H3/b;6-4-,7-5-
InChIKeyAPLZWWPITXUYSS-WRFMUYTLSA-N
XLogP5.28
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.49
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[2-(4-ethylphenyl)ethynyl]benzamide;(2Z,4Z)-3-methylhexa-2,4-diene 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

4-Methylbenzamide
CID 69274
m-Toluamide
CID 69253
1-Naphthalenecarboxamide
CID 75244
2-Naphthalenecarboxamide
CID 75245
p-(tert-Butyl)benzamide
CID 92014
4-Benzylbenzamide
CID 21920336
Biphenylhydroxamic acid
CID 44369716
3-(3-Oxo-3-phenyl-propenyl)-benzamide
CID 9816406
3,4-Dimethylbenzamide
CID 21755
2,3-Dimethylbenzamide
CID 2800987
4-Ethenylbenzamide
CID 285483
4-Phenylbenzamide
CID 602506

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylphenyl)ethynyl]benzamide;(2Z,4Z)-3-methylhexa-2,4-diene?
The IUPAC name of 3-[2-(4-ethylphenyl)ethynyl]benzamide;(2Z,4Z)-3-methylhexa-2,4-diene (CID 142094338) is 3-[2-(4-ethylphenyl)ethynyl]benzamide;(2Z,4Z)-3-methylhexa-2,4-diene.
What is the SMILES notation for 3-[2-(4-ethylphenyl)ethynyl]benzamide;(2Z,4Z)-3-methylhexa-2,4-diene?
The canonical SMILES for 3-[2-(4-ethylphenyl)ethynyl]benzamide;(2Z,4Z)-3-methylhexa-2,4-diene is C/C=C\C(C)=C/C.CCc1ccc(C#Cc2cccc(C(N)=O)c2)cc1.
What is the InChIKey of 3-[2-(4-ethylphenyl)ethynyl]benzamide;(2Z,4Z)-3-methylhexa-2,4-diene?
The InChIKey is APLZWWPITXUYSS-WRFMUYTLSA-N. The full InChI is InChI=1S/C17H15NO.C7H12/c1-2-13-6-8-14(9-7-13)10-11-15-4-3-5-16(12-15)17(18)19;1-4-6-7(3)5-2/h3-9,12H,2H2,1H3,(H2,18,19);4-6H,1-3H3/b;6-4-,7-5-.
What are the key properties of 3-[2-(4-ethylphenyl)ethynyl]benzamide;(2Z,4Z)-3-methylhexa-2,4-diene?
3-[2-(4-ethylphenyl)ethynyl]benzamide;(2Z,4Z)-3-methylhexa-2,4-diene has a molecular weight of 345.49 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylphenyl)ethynyl]benzamide;(2Z,4Z)-3-methylhexa-2,4-diene is sourced from PubChem (CID 142094338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).