ethyl 3-nitro-4-[(4-phenylphenyl)methyl-propanoylamino]benzoate

C25H24N2O5 — CID 57242892

IUPACethyl 3-nitro-4-[(4-phenylphenyl)methyl-propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccc(-c3ccccc3)cc2)C(=O)CC)c([N+](=O)[O-])c1
InChIInChI=1S/C25H24N2O5/c1-3-24(28)26(17-18-10-12-20(13-11-18)19-8-6-5-7-9-19)22-15-14-21(25(29)32-4-2)16-23(22)27(30)31/h5-16H,3-4,17H2,1-2H3
InChIKeyLJDOATURMSYGFL-UHFFFAOYSA-N
MW432.48 g/mol
LogP5.38
Rot. Bonds8

About ethyl 3-nitro-4-[(4-phenylphenyl)methyl-propanoylamino]benzoate

ethyl 3-nitro-4-[(4-phenylphenyl)methyl-propanoylamino]benzoate (PubChem CID 57242892) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is ethyl 3-nitro-4-[(4-phenylphenyl)methyl-propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-nitro-4-[(4-phenylphenyl)methyl-propanoylamino]benzoate
PubChem CID57242892
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Nameethyl 3-nitro-4-[(4-phenylphenyl)methyl-propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccc(-c3ccccc3)cc2)C(=O)CC)c([N+](=O)[O-])c1
InChIInChI=1S/C25H24N2O5/c1-3-24(28)26(17-18-10-12-20(13-11-18)19-8-6-5-7-9-19)22-15-14-21(25(29)32-4-2)16-23(22)27(30)31/h5-16H,3-4,17H2,1-2H3
InChIKeyLJDOATURMSYGFL-UHFFFAOYSA-N
XLogP5.38
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 18280819
benzyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257310
(4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261733
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
ethyl 3-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-4-nitrobenzoate
CID 54249573
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 3-[benzoyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate
CID 54290444
ethyl 4-azulen-2-ylbenzoate
CID 122206706
4-[benzyl(methyl)amino]-3-nitrobenzamide
CID 4883612
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113

Frequently Asked Questions

What is the IUPAC name of ethyl 3-nitro-4-[(4-phenylphenyl)methyl-propanoylamino]benzoate?
The IUPAC name of ethyl 3-nitro-4-[(4-phenylphenyl)methyl-propanoylamino]benzoate (CID 57242892) is ethyl 3-nitro-4-[(4-phenylphenyl)methyl-propanoylamino]benzoate.
What is the SMILES notation for ethyl 3-nitro-4-[(4-phenylphenyl)methyl-propanoylamino]benzoate?
The canonical SMILES for ethyl 3-nitro-4-[(4-phenylphenyl)methyl-propanoylamino]benzoate is CCOC(=O)c1ccc(N(Cc2ccc(-c3ccccc3)cc2)C(=O)CC)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-nitro-4-[(4-phenylphenyl)methyl-propanoylamino]benzoate?
The InChIKey is LJDOATURMSYGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-3-24(28)26(17-18-10-12-20(13-11-18)19-8-6-5-7-9-19)22-15-14-21(25(29)32-4-2)16-23(22)27(30)31/h5-16H,3-4,17H2,1-2H3.
What are the key properties of ethyl 3-nitro-4-[(4-phenylphenyl)methyl-propanoylamino]benzoate?
ethyl 3-nitro-4-[(4-phenylphenyl)methyl-propanoylamino]benzoate has a molecular weight of 432.48 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-nitro-4-[(4-phenylphenyl)methyl-propanoylamino]benzoate is sourced from PubChem (CID 57242892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).