2-[4-(5-amino-2-nitro-4-octoxyphenyl)benzoyl]oxy-5-phenylmethoxycarbonylterephthalic acid

C37H36N2O11 — CID 19033443

About 2-[4-(5-amino-2-nitro-4-octoxyphenyl)benzoyl]oxy-5-phenylmethoxycarbonylterephthalic acid

2-[4-(5-amino-2-nitro-4-octoxyphenyl)benzoyl]oxy-5-phenylmethoxycarbonylterephthalic acid (PubChem CID 19033443) has the molecular formula C37H36N2O11 and a molecular weight of 684.70 g/mol. Its IUPAC name is 2-[4-(5-amino-2-nitro-4-octoxyphenyl)benzoyl]oxy-5-phenylmethoxycarbonylterephthalic acid.

Molecular Properties

• Compound Name: 2-[4-(5-amino-2-nitro-4-octoxyphenyl)benzoyl]oxy-5-phenylmethoxycarbonylterephthalic acid
• PubChem CID: 19033443
• Molecular Formula: C37H36N2O11
• Molecular Weight: 684.70 g/mol
• Exact Mass: 684.23
• IUPAC Name: 2-[4-(5-amino-2-nitro-4-octoxyphenyl)benzoyl]oxy-5-phenylmethoxycarbonylterephthalic acid
• SMILES: CCCCCCCCOc1cc([N+](=O)[O-])c(-c2ccc(C(=O)Oc3cc(C(=O)O)c(C(=O)OCc4ccccc4)cc3C(=O)O)cc2)cc1N
• InChI: InChI=1S/C37H36N2O11/c1-2-3-4-5-6-10-17-48-33-21-31(39(46)47)26(19-30(33)38)24-13-15-25(16-14-24)36(44)50-32-20-27(34(40)41)28(18-29(32)35(42)43)37(45)49-22-23-11-8-7-9-12-23/h7-9,11-16,18-21H,2-6,10,17,22,38H2,1H3,(H,40,41)(H,42,43)
• InChIKey: IATNVXULSUWIDG-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 205.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.70
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 2-[4-(5-amino-2-nitro-4-octoxyphenyl)benzoyl]oxy-5-phenylmethoxycarbonylterephthalic acid?

The IUPAC name of 2-[4-(5-amino-2-nitro-4-octoxyphenyl)benzoyl]oxy-5-phenylmethoxycarbonylterephthalic acid (CID 19033443) is 2-[4-(5-amino-2-nitro-4-octoxyphenyl)benzoyl]oxy-5-phenylmethoxycarbonylterephthalic acid.

What is the SMILES notation for 2-[4-(5-amino-2-nitro-4-octoxyphenyl)benzoyl]oxy-5-phenylmethoxycarbonylterephthalic acid?

The canonical SMILES for 2-[4-(5-amino-2-nitro-4-octoxyphenyl)benzoyl]oxy-5-phenylmethoxycarbonylterephthalic acid is CCCCCCCCOc1cc([N+](=O)[O-])c(-c2ccc(C(=O)Oc3cc(C(=O)O)c(C(=O)OCc4ccccc4)cc3C(=O)O)cc2)cc1N.

What is the InChIKey of 2-[4-(5-amino-2-nitro-4-octoxyphenyl)benzoyl]oxy-5-phenylmethoxycarbonylterephthalic acid?

The InChIKey is IATNVXULSUWIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O11/c1-2-3-4-5-6-10-17-48-33-21-31(39(46)47)26(19-30(33)38)24-13-15-25(16-14-24)36(44)50-32-20-27(34(40)41)28(18-29(32)35(42)43)37(45)49-22-23-11-8-7-9-12-23/h7-9,11-16,18-21H,2-6,10,17,22,38H2,1H3,(H,40,41)(H,42,43).

What are the key properties of 2-[4-(5-amino-2-nitro-4-octoxyphenyl)benzoyl]oxy-5-phenylmethoxycarbonylterephthalic acid?

2-[4-(5-amino-2-nitro-4-octoxyphenyl)benzoyl]oxy-5-phenylmethoxycarbonylterephthalic acid has a molecular weight of 684.70 g/mol, XLogP of 7.56, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5-amino-2-nitro-4-octoxyphenyl)benzoyl]oxy-5-phenylmethoxycarbonylterephthalic acid is sourced from PubChem (CID 19033443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).