[5-[(4R)-4-nitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

C42H41N5O8 — CID 44816606

About [5-[(4R)-4-nitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

[5-[(4R)-4-nitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 44816606) has the molecular formula C42H41N5O8 and a molecular weight of 743.82 g/mol. Its IUPAC name is [5-[(4R)-4-nitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

• Compound Name: [5-[(4R)-4-nitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
• PubChem CID: 44816606
• Molecular Formula: C42H41N5O8
• Molecular Weight: 743.82 g/mol
• Exact Mass: 743.30
• IUPAC Name: [5-[(4R)-4-nitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
• SMILES: CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OCc2oc(=O)oc2CCC[C@@H](C)O[N+](=O)[O-])cc1
• InChI: InChI=1S/C42H41N5O8/c1-5-11-38-44-39-26(2)22-30(40-43-33-15-8-9-16-34(33)45(40)4)23-35(39)46(38)24-28-18-20-29(21-19-28)31-13-6-7-14-32(31)41(48)52-25-37-36(53-42(49)54-37)17-10-12-27(3)55-47(50)51/h6-9,13-16,18-23,27H,5,10-12,17,24-25H2,1-4H3/t27-/m1/s1
• InChIKey: UBZFXPOPBSNSTE-HHHXNRCGSA-N
• XLogP: 8.39
• TPSA: 157.66 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.82
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 [5-[(4R)-4-nitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

The IUPAC name of [5-[(4R)-4-nitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 44816606) is [5-[(4R)-4-nitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

What is the SMILES notation for [5-[(4R)-4-nitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

The canonical SMILES for [5-[(4R)-4-nitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OCc2oc(=O)oc2CCC[C@@H](C)O[N+](=O)[O-])cc1.

What is the InChIKey of [5-[(4R)-4-nitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

The InChIKey is UBZFXPOPBSNSTE-HHHXNRCGSA-N. The full InChI is InChI=1S/C42H41N5O8/c1-5-11-38-44-39-26(2)22-30(40-43-33-15-8-9-16-34(33)45(40)4)23-35(39)46(38)24-28-18-20-29(21-19-28)31-13-6-7-14-32(31)41(48)52-25-37-36(53-42(49)54-37)17-10-12-27(3)55-47(50)51/h6-9,13-16,18-23,27H,5,10-12,17,24-25H2,1-4H3/t27-/m1/s1.

What are the key properties of [5-[(4R)-4-nitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

[5-[(4R)-4-nitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 743.82 g/mol, XLogP of 8.39, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(4R)-4-nitrooxypentyl]-2-oxo-1,3-dioxol-4-yl]methyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 44816606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).