phenyl 4-[[4-[(4-nitrobenzoyl)-octylamino]benzoyl]amino]benzoate

C35H35N3O6 — CID 134997009

IUPACphenyl 4-[[4-[(4-nitrobenzoyl)-octylamino]benzoyl]amino]benzoate
SMILESCCCCCCCCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(C(=O)Nc2ccc(C(=O)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C35H35N3O6/c1-2-3-4-5-6-10-25-37(34(40)27-17-23-31(24-18-27)38(42)43)30-21-15-26(16-22-30)33(39)36-29-19-13-28(14-20-29)35(41)44-32-11-8-7-9-12-32/h7-9,11-24H,2-6,10,25H2,1H3,(H,36,39)
InChIKeySOLDWDNRKZKXSB-UHFFFAOYSA-N
MW593.68 g/mol
LogP8.07
Rot. Bonds14

About phenyl 4-[[4-[(4-nitrobenzoyl)-octylamino]benzoyl]amino]benzoate

phenyl 4-[[4-[(4-nitrobenzoyl)-octylamino]benzoyl]amino]benzoate (PubChem CID 134997009) has the molecular formula C35H35N3O6 and a molecular weight of 593.68 g/mol. Its IUPAC name is phenyl 4-[[4-[(4-nitrobenzoyl)-octylamino]benzoyl]amino]benzoate.

Molecular Properties

Compound Namephenyl 4-[[4-[(4-nitrobenzoyl)-octylamino]benzoyl]amino]benzoate
PubChem CID134997009
Molecular FormulaC35H35N3O6
Molecular Weight593.68 g/mol
Exact Mass593.25
IUPAC Namephenyl 4-[[4-[(4-nitrobenzoyl)-octylamino]benzoyl]amino]benzoate
SMILESCCCCCCCCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(C(=O)Nc2ccc(C(=O)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C35H35N3O6/c1-2-3-4-5-6-10-25-37(34(40)27-17-23-31(24-18-27)38(42)43)30-21-15-26(16-22-30)33(39)36-29-19-13-28(14-20-29)35(41)44-32-11-8-7-9-12-32/h7-9,11-24H,2-6,10,25H2,1H3,(H,36,39)
InChIKeySOLDWDNRKZKXSB-UHFFFAOYSA-N
XLogP8.07
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze phenyl 4-[[4-[(4-nitrobenzoyl)-octylamino]benzoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-benzamido-N-butyl-N-phenylbenzamide
CID 17153379
N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]-4-pentylbenzamide
CID 42702781
4-ethyl-N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide
CID 42702782
methyl 4-[[4-[[4-[(4-nitrobenzoyl)-propylamino]benzoyl]-propylamino]benzoyl]-propylamino]benzoate
CID 132533382
4-[(4-nitrobenzoyl)amino]-N,N-dipropylbenzamide
CID 17196099
[4-(dioctylsulfamoyl)phenyl] 4-nitrobenzoate
CID 139645106
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
N-hexadecyl-4-methoxy-N-phenylbenzamide
CID 13203872
[4-[(2-methoxybenzoyl)amino]phenyl] 4-nitrobenzoate
CID 26190244
N,N-dimethyl-4-[(4-nitrobenzoyl)amino]benzamide
CID 4824063
[4-[3-[4-[4-[di(pentadecyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[di(pentadecyl)amino]benzoate
CID 139908386
4-[(2,4-dimethoxyphenyl)methyl-[4-[[4-[(2,4-dimethoxyphenyl)methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoic acid
CID 139194868

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[[4-[(4-nitrobenzoyl)-octylamino]benzoyl]amino]benzoate?
The IUPAC name of phenyl 4-[[4-[(4-nitrobenzoyl)-octylamino]benzoyl]amino]benzoate (CID 134997009) is phenyl 4-[[4-[(4-nitrobenzoyl)-octylamino]benzoyl]amino]benzoate.
What is the SMILES notation for phenyl 4-[[4-[(4-nitrobenzoyl)-octylamino]benzoyl]amino]benzoate?
The canonical SMILES for phenyl 4-[[4-[(4-nitrobenzoyl)-octylamino]benzoyl]amino]benzoate is CCCCCCCCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(C(=O)Nc2ccc(C(=O)Oc3ccccc3)cc2)cc1.
What is the InChIKey of phenyl 4-[[4-[(4-nitrobenzoyl)-octylamino]benzoyl]amino]benzoate?
The InChIKey is SOLDWDNRKZKXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O6/c1-2-3-4-5-6-10-25-37(34(40)27-17-23-31(24-18-27)38(42)43)30-21-15-26(16-22-30)33(39)36-29-19-13-28(14-20-29)35(41)44-32-11-8-7-9-12-32/h7-9,11-24H,2-6,10,25H2,1H3,(H,36,39).
What are the key properties of phenyl 4-[[4-[(4-nitrobenzoyl)-octylamino]benzoyl]amino]benzoate?
phenyl 4-[[4-[(4-nitrobenzoyl)-octylamino]benzoyl]amino]benzoate has a molecular weight of 593.68 g/mol, XLogP of 8.07, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[[4-[(4-nitrobenzoyl)-octylamino]benzoyl]amino]benzoate is sourced from PubChem (CID 134997009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).