[9-[2-methyl-4-[2-[(3-nitro-5-nitrosobenzoyl)amino]ethoxy]phenyl]-6-oxoxanthen-3-yl] 2-(4-methylphenyl)acetate

C38H29N3O9 — CID 145258842

About [9-[2-methyl-4-[2-[(3-nitro-5-nitrosobenzoyl)amino]ethoxy]phenyl]-6-oxoxanthen-3-yl] 2-(4-methylphenyl)acetate

[9-[2-methyl-4-[2-[(3-nitro-5-nitrosobenzoyl)amino]ethoxy]phenyl]-6-oxoxanthen-3-yl] 2-(4-methylphenyl)acetate (PubChem CID 145258842) has the molecular formula C38H29N3O9 and a molecular weight of 671.66 g/mol. Its IUPAC name is [9-[2-methyl-4-[2-[(3-nitro-5-nitrosobenzoyl)amino]ethoxy]phenyl]-6-oxoxanthen-3-yl] 2-(4-methylphenyl)acetate.

Molecular Properties

• Compound Name: [9-[2-methyl-4-[2-[(3-nitro-5-nitrosobenzoyl)amino]ethoxy]phenyl]-6-oxoxanthen-3-yl] 2-(4-methylphenyl)acetate
• PubChem CID: 145258842
• Molecular Formula: C38H29N3O9
• Molecular Weight: 671.66 g/mol
• Exact Mass: 671.19
• IUPAC Name: [9-[2-methyl-4-[2-[(3-nitro-5-nitrosobenzoyl)amino]ethoxy]phenyl]-6-oxoxanthen-3-yl] 2-(4-methylphenyl)acetate
• SMILES: Cc1ccc(CC(=O)Oc2ccc3c(-c4ccc(OCCNC(=O)c5cc(N=O)cc([N+](=O)[O-])c5)cc4C)c4ccc(=O)cc-4oc3c2)cc1
• InChI: InChI=1S/C38H29N3O9/c1-22-3-5-24(6-4-22)16-36(43)49-30-9-12-33-35(21-30)50-34-20-28(42)7-10-32(34)37(33)31-11-8-29(15-23(31)2)48-14-13-39-38(44)25-17-26(40-45)19-27(18-25)41(46)47/h3-12,15,17-21H,13-14,16H2,1-2H3,(H,39,44)
• InChIKey: VYPGRJCXOCMYTK-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 167.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.66
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[2-methyl-4-[2-[(3-nitro-5-nitrosobenzoyl)amino]ethoxy]phenyl]-6-oxoxanthen-3-yl] 2-(4-methylphenyl)acetate?

The IUPAC name of [9-[2-methyl-4-[2-[(3-nitro-5-nitrosobenzoyl)amino]ethoxy]phenyl]-6-oxoxanthen-3-yl] 2-(4-methylphenyl)acetate (CID 145258842) is [9-[2-methyl-4-[2-[(3-nitro-5-nitrosobenzoyl)amino]ethoxy]phenyl]-6-oxoxanthen-3-yl] 2-(4-methylphenyl)acetate.

What is the SMILES notation for [9-[2-methyl-4-[2-[(3-nitro-5-nitrosobenzoyl)amino]ethoxy]phenyl]-6-oxoxanthen-3-yl] 2-(4-methylphenyl)acetate?

The canonical SMILES for [9-[2-methyl-4-[2-[(3-nitro-5-nitrosobenzoyl)amino]ethoxy]phenyl]-6-oxoxanthen-3-yl] 2-(4-methylphenyl)acetate is Cc1ccc(CC(=O)Oc2ccc3c(-c4ccc(OCCNC(=O)c5cc(N=O)cc([N+](=O)[O-])c5)cc4C)c4ccc(=O)cc-4oc3c2)cc1.

What is the InChIKey of [9-[2-methyl-4-[2-[(3-nitro-5-nitrosobenzoyl)amino]ethoxy]phenyl]-6-oxoxanthen-3-yl] 2-(4-methylphenyl)acetate?

The InChIKey is VYPGRJCXOCMYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29N3O9/c1-22-3-5-24(6-4-22)16-36(43)49-30-9-12-33-35(21-30)50-34-20-28(42)7-10-32(34)37(33)31-11-8-29(15-23(31)2)48-14-13-39-38(44)25-17-26(40-45)19-27(18-25)41(46)47/h3-12,15,17-21H,13-14,16H2,1-2H3,(H,39,44).

What are the key properties of [9-[2-methyl-4-[2-[(3-nitro-5-nitrosobenzoyl)amino]ethoxy]phenyl]-6-oxoxanthen-3-yl] 2-(4-methylphenyl)acetate?

[9-[2-methyl-4-[2-[(3-nitro-5-nitrosobenzoyl)amino]ethoxy]phenyl]-6-oxoxanthen-3-yl] 2-(4-methylphenyl)acetate has a molecular weight of 671.66 g/mol, XLogP of 7.44, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[2-methyl-4-[2-[(3-nitro-5-nitrosobenzoyl)amino]ethoxy]phenyl]-6-oxoxanthen-3-yl] 2-(4-methylphenyl)acetate is sourced from PubChem (CID 145258842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).