(Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid

C30H25N3O3 — CID 53475166

About (Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid

(Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid (PubChem CID 53475166) has the molecular formula C30H25N3O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is (Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid
• PubChem CID: 53475166
• Molecular Formula: C30H25N3O3
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.19
• IUPAC Name: (Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid
• SMILES: Cc1ccc(C/C(=C/N=C(\c2ccccc2)c2ccccc2NC(=O)c2ccccn2)C(=O)O)cc1
• InChI: InChI=1S/C30H25N3O3/c1-21-14-16-22(17-15-21)19-24(30(35)36)20-32-28(23-9-3-2-4-10-23)25-11-5-6-12-26(25)33-29(34)27-13-7-8-18-31-27/h2-18,20H,19H2,1H3,(H,33,34)(H,35,36)/b24-20-,32-28+
• InChIKey: OEMHFRPDZBCKGG-VCNIZDLLSA-N
• XLogP: 5.69
• TPSA: 91.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid?

The IUPAC name of (Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid (CID 53475166) is (Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid.

What is the SMILES notation for (Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid?

The canonical SMILES for (Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid is Cc1ccc(C/C(=C/N=C(\c2ccccc2)c2ccccc2NC(=O)c2ccccn2)C(=O)O)cc1.

What is the InChIKey of (Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid?

The InChIKey is OEMHFRPDZBCKGG-VCNIZDLLSA-N. The full InChI is InChI=1S/C30H25N3O3/c1-21-14-16-22(17-15-21)19-24(30(35)36)20-32-28(23-9-3-2-4-10-23)25-11-5-6-12-26(25)33-29(34)27-13-7-8-18-31-27/h2-18,20H,19H2,1H3,(H,33,34)(H,35,36)/b24-20-,32-28+.

What are the key properties of (Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid?

(Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid has a molecular weight of 475.55 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid is sourced from PubChem (CID 53475166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).