[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetate

C25H29N3O4 — CID 129230703

About [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetate

[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetate (PubChem CID 129230703) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetate.

Molecular Properties

• Compound Name: [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetate
• PubChem CID: 129230703
• Molecular Formula: C25H29N3O4
• Molecular Weight: 435.52 g/mol
• Exact Mass: 435.22
• IUPAC Name: [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetate
• SMILES: CC(C)C1CC[C@@H](C)C[C@H]1OC(=O)Cn1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc21
• InChI: InChI=1S/C25H29N3O4/c1-16(2)20-13-8-17(3)14-23(20)32-24(29)15-27-22-7-5-4-6-21(22)26-25(27)18-9-11-19(12-10-18)28(30)31/h4-7,9-12,16-17,20,23H,8,13-15H2,1-3H3/t17-,20?,23-/m1/s1
• InChIKey: QPDLMERIVNYAOG-LRRFZDQKSA-N
• XLogP: 5.62
• TPSA: 87.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.52
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetate?

The IUPAC name of [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetate (CID 129230703) is [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetate.

What is the SMILES notation for [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetate?

The canonical SMILES for [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetate is CC(C)C1CC[C@@H](C)C[C@H]1OC(=O)Cn1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc21.

What is the InChIKey of [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetate?

The InChIKey is QPDLMERIVNYAOG-LRRFZDQKSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-16(2)20-13-8-17(3)14-23(20)32-24(29)15-27-22-7-5-4-6-21(22)26-25(27)18-9-11-19(12-10-18)28(30)31/h4-7,9-12,16-17,20,23H,8,13-15H2,1-3H3/t17-,20?,23-/m1/s1.

What are the key properties of [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetate?

[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetate has a molecular weight of 435.52 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 129230703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).