N-[1-[4-(4-aminophenoxy)phenyl]-1-oxo-3-phenylmethoxypropan-2-yl]-3-methyl-2-nitrobenzamide

C30H27N3O6 — CID 174694219

About N-[1-[4-(4-aminophenoxy)phenyl]-1-oxo-3-phenylmethoxypropan-2-yl]-3-methyl-2-nitrobenzamide

N-[1-[4-(4-aminophenoxy)phenyl]-1-oxo-3-phenylmethoxypropan-2-yl]-3-methyl-2-nitrobenzamide (PubChem CID 174694219) has the molecular formula C30H27N3O6 and a molecular weight of 525.56 g/mol. Its IUPAC name is N-[1-[4-(4-aminophenoxy)phenyl]-1-oxo-3-phenylmethoxypropan-2-yl]-3-methyl-2-nitrobenzamide.

Molecular Properties

• Compound Name: N-[1-[4-(4-aminophenoxy)phenyl]-1-oxo-3-phenylmethoxypropan-2-yl]-3-methyl-2-nitrobenzamide
• PubChem CID: 174694219
• Molecular Formula: C30H27N3O6
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.19
• IUPAC Name: N-[1-[4-(4-aminophenoxy)phenyl]-1-oxo-3-phenylmethoxypropan-2-yl]-3-methyl-2-nitrobenzamide
• SMILES: Cc1cccc(C(=O)NC(COCc2ccccc2)C(=O)c2ccc(Oc3ccc(N)cc3)cc2)c1[N+](=O)[O-]
• InChI: InChI=1S/C30H27N3O6/c1-20-6-5-9-26(28(20)33(36)37)30(35)32-27(19-38-18-21-7-3-2-4-8-21)29(34)22-10-14-24(15-11-22)39-25-16-12-23(31)13-17-25/h2-17,27H,18-19,31H2,1H3,(H,32,35)
• InChIKey: CWMGILGYIJHPAD-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 133.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', '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'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-aminophenoxy)phenyl]-1-oxo-3-phenylmethoxypropan-2-yl]-3-methyl-2-nitrobenzamide?

The IUPAC name of N-[1-[4-(4-aminophenoxy)phenyl]-1-oxo-3-phenylmethoxypropan-2-yl]-3-methyl-2-nitrobenzamide (CID 174694219) is N-[1-[4-(4-aminophenoxy)phenyl]-1-oxo-3-phenylmethoxypropan-2-yl]-3-methyl-2-nitrobenzamide.

What is the SMILES notation for N-[1-[4-(4-aminophenoxy)phenyl]-1-oxo-3-phenylmethoxypropan-2-yl]-3-methyl-2-nitrobenzamide?

The canonical SMILES for N-[1-[4-(4-aminophenoxy)phenyl]-1-oxo-3-phenylmethoxypropan-2-yl]-3-methyl-2-nitrobenzamide is Cc1cccc(C(=O)NC(COCc2ccccc2)C(=O)c2ccc(Oc3ccc(N)cc3)cc2)c1[N+](=O)[O-].

What is the InChIKey of N-[1-[4-(4-aminophenoxy)phenyl]-1-oxo-3-phenylmethoxypropan-2-yl]-3-methyl-2-nitrobenzamide?

The InChIKey is CWMGILGYIJHPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O6/c1-20-6-5-9-26(28(20)33(36)37)30(35)32-27(19-38-18-21-7-3-2-4-8-21)29(34)22-10-14-24(15-11-22)39-25-16-12-23(31)13-17-25/h2-17,27H,18-19,31H2,1H3,(H,32,35).

What are the key properties of N-[1-[4-(4-aminophenoxy)phenyl]-1-oxo-3-phenylmethoxypropan-2-yl]-3-methyl-2-nitrobenzamide?

N-[1-[4-(4-aminophenoxy)phenyl]-1-oxo-3-phenylmethoxypropan-2-yl]-3-methyl-2-nitrobenzamide has a molecular weight of 525.56 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(4-aminophenoxy)phenyl]-1-oxo-3-phenylmethoxypropan-2-yl]-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 174694219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).