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

C29H22ClN3O3 — CID 53475075

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

(Z)-2-[(4-chlorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid (PubChem CID 53475075) has the molecular formula C29H22ClN3O3 and a molecular weight of 495.97 g/mol. Its IUPAC name is (Z)-2-[(4-chlorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-[(4-chlorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid
• PubChem CID: 53475075
• Molecular Formula: C29H22ClN3O3
• Molecular Weight: 495.97 g/mol
• Exact Mass: 495.13
• IUPAC Name: (Z)-2-[(4-chlorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid
• SMILES: O=C(O)/C(=C\N=C(/c1ccccc1)c1ccccc1NC(=O)c1ccccn1)Cc1ccc(Cl)cc1
• InChI: InChI=1S/C29H22ClN3O3/c30-23-15-13-20(14-16-23)18-22(29(35)36)19-32-27(21-8-2-1-3-9-21)24-10-4-5-11-25(24)33-28(34)26-12-6-7-17-31-26/h1-17,19H,18H2,(H,33,34)(H,35,36)/b22-19-,32-27+
• InChIKey: VDXJGUJASWXDDI-RDAPDEACSA-N
• XLogP: 6.04
• 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	495.97
LogP ≤ 5	6.04
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-chlorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid?

The IUPAC name of (Z)-2-[(4-chlorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid (CID 53475075) is (Z)-2-[(4-chlorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid.

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

The canonical SMILES for (Z)-2-[(4-chlorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid is O=C(O)/C(=C\N=C(/c1ccccc1)c1ccccc1NC(=O)c1ccccn1)Cc1ccc(Cl)cc1.

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

The InChIKey is VDXJGUJASWXDDI-RDAPDEACSA-N. The full InChI is InChI=1S/C29H22ClN3O3/c30-23-15-13-20(14-16-23)18-22(29(35)36)19-32-27(21-8-2-1-3-9-21)24-10-4-5-11-25(24)33-28(34)26-12-6-7-17-31-26/h1-17,19H,18H2,(H,33,34)(H,35,36)/b22-19-,32-27+.

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

(Z)-2-[(4-chlorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid has a molecular weight of 495.97 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[(4-chlorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid is sourced from PubChem (CID 53475075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).