[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[2-amino-5-nitro-4-[(2R)-octan-2-yl]oxyphenyl]benzoate

C40H54N2O5 — CID 67681349

About [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[2-amino-5-nitro-4-[(2R)-octan-2-yl]oxyphenyl]benzoate

[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[2-amino-5-nitro-4-[(2R)-octan-2-yl]oxyphenyl]benzoate (PubChem CID 67681349) has the molecular formula C40H54N2O5 and a molecular weight of 642.88 g/mol. Its IUPAC name is [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[2-amino-5-nitro-4-[(2R)-octan-2-yl]oxyphenyl]benzoate.

Molecular Properties

• Compound Name: [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[2-amino-5-nitro-4-[(2R)-octan-2-yl]oxyphenyl]benzoate
• PubChem CID: 67681349
• Molecular Formula: C40H54N2O5
• Molecular Weight: 642.88 g/mol
• Exact Mass: 642.40
• IUPAC Name: [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[2-amino-5-nitro-4-[(2R)-octan-2-yl]oxyphenyl]benzoate
• SMILES: CCCCCC[C@@H](C)Oc1cc(N)c(-c2ccc(C(=O)Oc3ccc(CCC4CCC(CCCCC)CC4)cc3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C40H54N2O5/c1-4-6-8-10-11-29(3)46-39-28-37(41)36(27-38(39)42(44)45)33-21-23-34(24-22-33)40(43)47-35-25-19-32(20-26-35)18-17-31-15-13-30(14-16-31)12-9-7-5-2/h19-31H,4-18,41H2,1-3H3/t29-,30?,31?/m1/s1
• InChIKey: HHJSMNNYJNTTEL-QCKVGYCISA-N
• XLogP: 11.12
• TPSA: 104.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.88
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[2-amino-5-nitro-4-[(2R)-octan-2-yl]oxyphenyl]benzoate?

The IUPAC name of [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[2-amino-5-nitro-4-[(2R)-octan-2-yl]oxyphenyl]benzoate (CID 67681349) is [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[2-amino-5-nitro-4-[(2R)-octan-2-yl]oxyphenyl]benzoate.

What is the SMILES notation for [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[2-amino-5-nitro-4-[(2R)-octan-2-yl]oxyphenyl]benzoate?

The canonical SMILES for [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[2-amino-5-nitro-4-[(2R)-octan-2-yl]oxyphenyl]benzoate is CCCCCC[C@@H](C)Oc1cc(N)c(-c2ccc(C(=O)Oc3ccc(CCC4CCC(CCCCC)CC4)cc3)cc2)cc1[N+](=O)[O-].

What is the InChIKey of [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[2-amino-5-nitro-4-[(2R)-octan-2-yl]oxyphenyl]benzoate?

The InChIKey is HHJSMNNYJNTTEL-QCKVGYCISA-N. The full InChI is InChI=1S/C40H54N2O5/c1-4-6-8-10-11-29(3)46-39-28-37(41)36(27-38(39)42(44)45)33-21-23-34(24-22-33)40(43)47-35-25-19-32(20-26-35)18-17-31-15-13-30(14-16-31)12-9-7-5-2/h19-31H,4-18,41H2,1-3H3/t29-,30?,31?/m1/s1.

What are the key properties of [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[2-amino-5-nitro-4-[(2R)-octan-2-yl]oxyphenyl]benzoate?

[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[2-amino-5-nitro-4-[(2R)-octan-2-yl]oxyphenyl]benzoate has a molecular weight of 642.88 g/mol, XLogP of 11.12, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[2-amino-5-nitro-4-[(2R)-octan-2-yl]oxyphenyl]benzoate is sourced from PubChem (CID 67681349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).