[4-[tert-butyl-[3-(2-cyclopentylphenoxy)-2-methoxypropyl]carbamoyl]phenyl]methyl nitrate;(4-formylphenyl)methyl nitrate

C35H43N3O10 — CID 143057689

About [4-[tert-butyl-[3-(2-cyclopentylphenoxy)-2-methoxypropyl]carbamoyl]phenyl]methyl nitrate;(4-formylphenyl)methyl nitrate

[4-[tert-butyl-[3-(2-cyclopentylphenoxy)-2-methoxypropyl]carbamoyl]phenyl]methyl nitrate;(4-formylphenyl)methyl nitrate (PubChem CID 143057689) has the molecular formula C35H43N3O10 and a molecular weight of 665.74 g/mol. Its IUPAC name is [4-[tert-butyl-[3-(2-cyclopentylphenoxy)-2-methoxypropyl]carbamoyl]phenyl]methyl nitrate;(4-formylphenyl)methyl nitrate.

Molecular Properties

• Compound Name: [4-[tert-butyl-[3-(2-cyclopentylphenoxy)-2-methoxypropyl]carbamoyl]phenyl]methyl nitrate;(4-formylphenyl)methyl nitrate
• PubChem CID: 143057689
• Molecular Formula: C35H43N3O10
• Molecular Weight: 665.74 g/mol
• Exact Mass: 665.29
• IUPAC Name: [4-[tert-butyl-[3-(2-cyclopentylphenoxy)-2-methoxypropyl]carbamoyl]phenyl]methyl nitrate;(4-formylphenyl)methyl nitrate
• SMILES: COC(COc1ccccc1C1CCCC1)CN(C(=O)c1ccc(CO[N+](=O)[O-])cc1)C(C)(C)C.O=Cc1ccc(CO[N+](=O)[O-])cc1
• InChI: InChI=1S/C27H36N2O6.C8H7NO4/c1-27(2,3)28(26(30)22-15-13-20(14-16-22)18-35-29(31)32)17-23(33-4)19-34-25-12-8-7-11-24(25)21-9-5-6-10-21;10-5-7-1-3-8(4-2-7)6-13-9(11)12/h7-8,11-16,21,23H,5-6,9-10,17-19H2,1-4H3;1-5H,6H2
• InChIKey: DHHAPVICLUQJAW-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 160.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.74
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 [4-[tert-butyl-[3-(2-cyclopentylphenoxy)-2-methoxypropyl]carbamoyl]phenyl]methyl nitrate;(4-formylphenyl)methyl nitrate?

The IUPAC name of [4-[tert-butyl-[3-(2-cyclopentylphenoxy)-2-methoxypropyl]carbamoyl]phenyl]methyl nitrate;(4-formylphenyl)methyl nitrate (CID 143057689) is [4-[tert-butyl-[3-(2-cyclopentylphenoxy)-2-methoxypropyl]carbamoyl]phenyl]methyl nitrate;(4-formylphenyl)methyl nitrate.

What is the SMILES notation for [4-[tert-butyl-[3-(2-cyclopentylphenoxy)-2-methoxypropyl]carbamoyl]phenyl]methyl nitrate;(4-formylphenyl)methyl nitrate?

The canonical SMILES for [4-[tert-butyl-[3-(2-cyclopentylphenoxy)-2-methoxypropyl]carbamoyl]phenyl]methyl nitrate;(4-formylphenyl)methyl nitrate is COC(COc1ccccc1C1CCCC1)CN(C(=O)c1ccc(CO[N+](=O)[O-])cc1)C(C)(C)C.O=Cc1ccc(CO[N+](=O)[O-])cc1.

What is the InChIKey of [4-[tert-butyl-[3-(2-cyclopentylphenoxy)-2-methoxypropyl]carbamoyl]phenyl]methyl nitrate;(4-formylphenyl)methyl nitrate?

The InChIKey is DHHAPVICLUQJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O6.C8H7NO4/c1-27(2,3)28(26(30)22-15-13-20(14-16-22)18-35-29(31)32)17-23(33-4)19-34-25-12-8-7-11-24(25)21-9-5-6-10-21;10-5-7-1-3-8(4-2-7)6-13-9(11)12/h7-8,11-16,21,23H,5-6,9-10,17-19H2,1-4H3;1-5H,6H2.

What are the key properties of [4-[tert-butyl-[3-(2-cyclopentylphenoxy)-2-methoxypropyl]carbamoyl]phenyl]methyl nitrate;(4-formylphenyl)methyl nitrate?

[4-[tert-butyl-[3-(2-cyclopentylphenoxy)-2-methoxypropyl]carbamoyl]phenyl]methyl nitrate;(4-formylphenyl)methyl nitrate has a molecular weight of 665.74 g/mol, XLogP of 6.59, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[tert-butyl-[3-(2-cyclopentylphenoxy)-2-methoxypropyl]carbamoyl]phenyl]methyl nitrate;(4-formylphenyl)methyl nitrate is sourced from PubChem (CID 143057689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).