[3-[1-[(4-methoxyphenyl)-diphenylmethoxy]ethylamino]-1-(4-nitrophenyl)-4-oxopentan-2-yl]phosphonic acid

C33H35N2O8P — CID 139702245

About [3-[1-[(4-methoxyphenyl)-diphenylmethoxy]ethylamino]-1-(4-nitrophenyl)-4-oxopentan-2-yl]phosphonic acid

[3-[1-[(4-methoxyphenyl)-diphenylmethoxy]ethylamino]-1-(4-nitrophenyl)-4-oxopentan-2-yl]phosphonic acid (PubChem CID 139702245) has the molecular formula C33H35N2O8P and a molecular weight of 618.62 g/mol. Its IUPAC name is [3-[1-[(4-methoxyphenyl)-diphenylmethoxy]ethylamino]-1-(4-nitrophenyl)-4-oxopentan-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [3-[1-[(4-methoxyphenyl)-diphenylmethoxy]ethylamino]-1-(4-nitrophenyl)-4-oxopentan-2-yl]phosphonic acid
• PubChem CID: 139702245
• Molecular Formula: C33H35N2O8P
• Molecular Weight: 618.62 g/mol
• Exact Mass: 618.21
• IUPAC Name: [3-[1-[(4-methoxyphenyl)-diphenylmethoxy]ethylamino]-1-(4-nitrophenyl)-4-oxopentan-2-yl]phosphonic acid
• SMILES: COc1ccc(C(OC(C)NC(C(C)=O)C(Cc2ccc([N+](=O)[O-])cc2)P(=O)(O)O)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C33H35N2O8P/c1-23(36)32(31(44(39,40)41)22-25-14-18-29(19-15-25)35(37)38)34-24(2)43-33(26-10-6-4-7-11-26,27-12-8-5-9-13-27)28-16-20-30(42-3)21-17-28/h4-21,24,31-32,34H,22H2,1-3H3,(H2,39,40,41)
• InChIKey: CVNDPGWFJUHQPM-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 148.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.62
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[1-[(4-methoxyphenyl)-diphenylmethoxy]ethylamino]-1-(4-nitrophenyl)-4-oxopentan-2-yl]phosphonic acid?

The IUPAC name of [3-[1-[(4-methoxyphenyl)-diphenylmethoxy]ethylamino]-1-(4-nitrophenyl)-4-oxopentan-2-yl]phosphonic acid (CID 139702245) is [3-[1-[(4-methoxyphenyl)-diphenylmethoxy]ethylamino]-1-(4-nitrophenyl)-4-oxopentan-2-yl]phosphonic acid.

What is the SMILES notation for [3-[1-[(4-methoxyphenyl)-diphenylmethoxy]ethylamino]-1-(4-nitrophenyl)-4-oxopentan-2-yl]phosphonic acid?

The canonical SMILES for [3-[1-[(4-methoxyphenyl)-diphenylmethoxy]ethylamino]-1-(4-nitrophenyl)-4-oxopentan-2-yl]phosphonic acid is COc1ccc(C(OC(C)NC(C(C)=O)C(Cc2ccc([N+](=O)[O-])cc2)P(=O)(O)O)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [3-[1-[(4-methoxyphenyl)-diphenylmethoxy]ethylamino]-1-(4-nitrophenyl)-4-oxopentan-2-yl]phosphonic acid?

The InChIKey is CVNDPGWFJUHQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N2O8P/c1-23(36)32(31(44(39,40)41)22-25-14-18-29(19-15-25)35(37)38)34-24(2)43-33(26-10-6-4-7-11-26,27-12-8-5-9-13-27)28-16-20-30(42-3)21-17-28/h4-21,24,31-32,34H,22H2,1-3H3,(H2,39,40,41).

What are the key properties of [3-[1-[(4-methoxyphenyl)-diphenylmethoxy]ethylamino]-1-(4-nitrophenyl)-4-oxopentan-2-yl]phosphonic acid?

[3-[1-[(4-methoxyphenyl)-diphenylmethoxy]ethylamino]-1-(4-nitrophenyl)-4-oxopentan-2-yl]phosphonic acid has a molecular weight of 618.62 g/mol, XLogP of 5.59, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[(4-methoxyphenyl)-diphenylmethoxy]ethylamino]-1-(4-nitrophenyl)-4-oxopentan-2-yl]phosphonic acid is sourced from PubChem (CID 139702245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).