N-[2-[3-(2-benzamidophenyl)but-3-en-1-ynyl]phenyl]benzamide

C30H22N2O2 — CID 102225394

IUPACN-[2-[3-(2-benzamidophenyl)but-3-en-1-ynyl]phenyl]benzamide
SMILESC=C(C#Cc1ccccc1NC(=O)c1ccccc1)c1ccccc1NC(=O)c1ccccc1
InChIInChI=1S/C30H22N2O2/c1-22(26-17-9-11-19-28(26)32-30(34)25-15-6-3-7-16-25)20-21-23-12-8-10-18-27(23)31-29(33)24-13-4-2-5-14-24/h2-19H,1H2,(H,31,33)(H,32,34)
InChIKeyOESCHFDZHBLCML-UHFFFAOYSA-N
MW442.52 g/mol
LogP6.26
Rot. Bonds5

About N-[2-[3-(2-benzamidophenyl)but-3-en-1-ynyl]phenyl]benzamide

N-[2-[3-(2-benzamidophenyl)but-3-en-1-ynyl]phenyl]benzamide (PubChem CID 102225394) has the molecular formula C30H22N2O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[2-[3-(2-benzamidophenyl)but-3-en-1-ynyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[3-(2-benzamidophenyl)but-3-en-1-ynyl]phenyl]benzamide
PubChem CID102225394
Molecular FormulaC30H22N2O2
Molecular Weight442.52 g/mol
Exact Mass442.17
IUPAC NameN-[2-[3-(2-benzamidophenyl)but-3-en-1-ynyl]phenyl]benzamide
SMILESC=C(C#Cc1ccccc1NC(=O)c1ccccc1)c1ccccc1NC(=O)c1ccccc1
InChIInChI=1S/C30H22N2O2/c1-22(26-17-9-11-19-28(26)32-30(34)25-15-6-3-7-16-25)20-21-23-12-8-10-18-27(23)31-29(33)24-13-4-2-5-14-24/h2-19H,1H2,(H,31,33)(H,32,34)
InChIKeyOESCHFDZHBLCML-UHFFFAOYSA-N
XLogP6.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2-benzamidophenyl)but-3-en-1-ynyl]phenyl]benzamide?
The IUPAC name of N-[2-[3-(2-benzamidophenyl)but-3-en-1-ynyl]phenyl]benzamide (CID 102225394) is N-[2-[3-(2-benzamidophenyl)but-3-en-1-ynyl]phenyl]benzamide.
What is the SMILES notation for N-[2-[3-(2-benzamidophenyl)but-3-en-1-ynyl]phenyl]benzamide?
The canonical SMILES for N-[2-[3-(2-benzamidophenyl)but-3-en-1-ynyl]phenyl]benzamide is C=C(C#Cc1ccccc1NC(=O)c1ccccc1)c1ccccc1NC(=O)c1ccccc1.
What is the InChIKey of N-[2-[3-(2-benzamidophenyl)but-3-en-1-ynyl]phenyl]benzamide?
The InChIKey is OESCHFDZHBLCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O2/c1-22(26-17-9-11-19-28(26)32-30(34)25-15-6-3-7-16-25)20-21-23-12-8-10-18-27(23)31-29(33)24-13-4-2-5-14-24/h2-19H,1H2,(H,31,33)(H,32,34).
What are the key properties of N-[2-[3-(2-benzamidophenyl)but-3-en-1-ynyl]phenyl]benzamide?
N-[2-[3-(2-benzamidophenyl)but-3-en-1-ynyl]phenyl]benzamide has a molecular weight of 442.52 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-benzamidophenyl)but-3-en-1-ynyl]phenyl]benzamide is sourced from PubChem (CID 102225394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).