tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-ethylidene-1-hydroxy-1-pyridin-3-ylpenta-3,4-dienyl)benzimidazole-1-carboxylate

C32H34N4O4 — CID 123608727

About tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-ethylidene-1-hydroxy-1-pyridin-3-ylpenta-3,4-dienyl)benzimidazole-1-carboxylate

tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-ethylidene-1-hydroxy-1-pyridin-3-ylpenta-3,4-dienyl)benzimidazole-1-carboxylate (PubChem CID 123608727) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-ethylidene-1-hydroxy-1-pyridin-3-ylpenta-3,4-dienyl)benzimidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-ethylidene-1-hydroxy-1-pyridin-3-ylpenta-3,4-dienyl)benzimidazole-1-carboxylate
• PubChem CID: 123608727
• Molecular Formula: C32H34N4O4
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.26
• IUPAC Name: tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-ethylidene-1-hydroxy-1-pyridin-3-ylpenta-3,4-dienyl)benzimidazole-1-carboxylate
• SMILES: C=C=CC(=CC)C(O)(c1cccnc1)c1cc(-c2c(C)noc2C)cc2c1nc(C1CC1)n2C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H34N4O4/c1-8-11-23(9-2)32(38,24-12-10-15-33-18-24)25-16-22(27-19(3)35-40-20(27)4)17-26-28(25)34-29(21-13-14-21)36(26)30(37)39-31(5,6)7/h9-12,15-18,21,38H,1,13-14H2,2-7H3
• InChIKey: NZYLYQINCOXTKP-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 103.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-ethylidene-1-hydroxy-1-pyridin-3-ylpenta-3,4-dienyl)benzimidazole-1-carboxylate?

The IUPAC name of tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-ethylidene-1-hydroxy-1-pyridin-3-ylpenta-3,4-dienyl)benzimidazole-1-carboxylate (CID 123608727) is tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-ethylidene-1-hydroxy-1-pyridin-3-ylpenta-3,4-dienyl)benzimidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-ethylidene-1-hydroxy-1-pyridin-3-ylpenta-3,4-dienyl)benzimidazole-1-carboxylate?

The canonical SMILES for tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-ethylidene-1-hydroxy-1-pyridin-3-ylpenta-3,4-dienyl)benzimidazole-1-carboxylate is C=C=CC(=CC)C(O)(c1cccnc1)c1cc(-c2c(C)noc2C)cc2c1nc(C1CC1)n2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-ethylidene-1-hydroxy-1-pyridin-3-ylpenta-3,4-dienyl)benzimidazole-1-carboxylate?

The InChIKey is NZYLYQINCOXTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-8-11-23(9-2)32(38,24-12-10-15-33-18-24)25-16-22(27-19(3)35-40-20(27)4)17-26-28(25)34-29(21-13-14-21)36(26)30(37)39-31(5,6)7/h9-12,15-18,21,38H,1,13-14H2,2-7H3.

What are the key properties of tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-ethylidene-1-hydroxy-1-pyridin-3-ylpenta-3,4-dienyl)benzimidazole-1-carboxylate?

tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-ethylidene-1-hydroxy-1-pyridin-3-ylpenta-3,4-dienyl)benzimidazole-1-carboxylate has a molecular weight of 538.65 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-ethylidene-1-hydroxy-1-pyridin-3-ylpenta-3,4-dienyl)benzimidazole-1-carboxylate is sourced from PubChem (CID 123608727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).