4-[5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-6-oxo-4-phenyl-1-pyridinyl]benzoic acid

C30H23N3O4 — CID 90909601

About 4-[5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-6-oxo-4-phenyl-1-pyridinyl]benzoic acid

4-[5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-6-oxo-4-phenyl-1-pyridinyl]benzoic acid (PubChem CID 90909601) has the molecular formula C30H23N3O4 and a molecular weight of 489.53 g/mol. Its IUPAC name is 4-[5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-6-oxo-4-phenyl-1-pyridinyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-6-oxo-4-phenyl-1-pyridinyl]benzoic acid
• PubChem CID: 90909601
• Molecular Formula: C30H23N3O4
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.17
• IUPAC Name: 4-[5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-6-oxo-4-phenyl-1-pyridinyl]benzoic acid
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(C=C=Cc2ccc(N(C)C)cc2)c(=O)n(-c2ccc(C(=O)O)cc2)c1O
• InChI: InChI=1S/C30H23N3O4/c1-31-27-26(21-9-5-4-6-10-21)25(11-7-8-20-12-16-23(17-13-20)32(2)3)28(34)33(29(27)35)24-18-14-22(15-19-24)30(36)37/h4-6,8-19,35H,2-3H3,(H,36,37)
• InChIKey: DBXFBFSBFAXFGY-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 87.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-6-oxo-4-phenyl-1-pyridinyl]benzoic acid?

The IUPAC name of 4-[5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-6-oxo-4-phenyl-1-pyridinyl]benzoic acid (CID 90909601) is 4-[5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-6-oxo-4-phenyl-1-pyridinyl]benzoic acid.

What is the SMILES notation for 4-[5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-6-oxo-4-phenyl-1-pyridinyl]benzoic acid?

The canonical SMILES for 4-[5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-6-oxo-4-phenyl-1-pyridinyl]benzoic acid is [C-]#[N+]c1c(-c2ccccc2)c(C=C=Cc2ccc(N(C)C)cc2)c(=O)n(-c2ccc(C(=O)O)cc2)c1O.

What is the InChIKey of 4-[5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-6-oxo-4-phenyl-1-pyridinyl]benzoic acid?

The InChIKey is DBXFBFSBFAXFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O4/c1-31-27-26(21-9-5-4-6-10-21)25(11-7-8-20-12-16-23(17-13-20)32(2)3)28(34)33(29(27)35)24-18-14-22(15-19-24)30(36)37/h4-6,8-19,35H,2-3H3,(H,36,37).

What are the key properties of 4-[5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-6-oxo-4-phenyl-1-pyridinyl]benzoic acid?

4-[5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-6-oxo-4-phenyl-1-pyridinyl]benzoic acid has a molecular weight of 489.53 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-6-oxo-4-phenyl-1-pyridinyl]benzoic acid is sourced from PubChem (CID 90909601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).