4-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid

C23H18N2O3 — CID 22592261

IUPAC4-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cncc(C#CCc3ccccc3)c2)cc1
InChIInChI=1S/C23H18N2O3/c26-22(25-15-18-9-11-20(12-10-18)23(27)28)21-13-19(14-24-16-21)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-14,16H,7,15H2,(H,25,26)(H,27,28)
InChIKeyPJVRQYQFXFRTOS-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.30
Rot. Bonds5

About 4-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid

4-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 22592261) has the molecular formula C23H18N2O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 4-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid
PubChem CID22592261
Molecular FormulaC23H18N2O3
Molecular Weight370.41 g/mol
Exact Mass370.13
IUPAC Name4-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cncc(C#CCc3ccccc3)c2)cc1
InChIInChI=1S/C23H18N2O3/c26-22(25-15-18-9-11-20(12-10-18)23(27)28)21-13-19(14-24-16-21)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-14,16H,7,15H2,(H,25,26)(H,27,28)
InChIKeyPJVRQYQFXFRTOS-UHFFFAOYSA-N
XLogP3.30
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid (CID 22592261) is 4-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cncc(C#CCc3ccccc3)c2)cc1.
What is the InChIKey of 4-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is PJVRQYQFXFRTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3/c26-22(25-15-18-9-11-20(12-10-18)23(27)28)21-13-19(14-24-16-21)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-14,16H,7,15H2,(H,25,26)(H,27,28).
What are the key properties of 4-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid?
4-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 370.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 22592261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).