ethyl 3-[3-(2-fluoro-4-phenylphenyl)propanoylamino]-4-nitrobenzoate

C24H21FN2O5 — CID 22116616

IUPACethyl 3-[3-(2-fluoro-4-phenylphenyl)propanoylamino]-4-nitrobenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(NC(=O)CCc2ccc(-c3ccccc3)cc2F)c1
InChIInChI=1S/C24H21FN2O5/c1-2-32-24(29)19-10-12-22(27(30)31)21(15-19)26-23(28)13-11-17-8-9-18(14-20(17)25)16-6-4-3-5-7-16/h3-10,12,14-15H,2,11,13H2,1H3,(H,26,28)
InChIKeyNWNWYKRQDAUGPB-UHFFFAOYSA-N
MW436.44 g/mol
LogP5.15
Rot. Bonds8

About ethyl 3-[3-(2-fluoro-4-phenylphenyl)propanoylamino]-4-nitrobenzoate

ethyl 3-[3-(2-fluoro-4-phenylphenyl)propanoylamino]-4-nitrobenzoate (PubChem CID 22116616) has the molecular formula C24H21FN2O5 and a molecular weight of 436.44 g/mol. Its IUPAC name is ethyl 3-[3-(2-fluoro-4-phenylphenyl)propanoylamino]-4-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[3-(2-fluoro-4-phenylphenyl)propanoylamino]-4-nitrobenzoate
PubChem CID22116616
Molecular FormulaC24H21FN2O5
Molecular Weight436.44 g/mol
Exact Mass436.14
IUPAC Nameethyl 3-[3-(2-fluoro-4-phenylphenyl)propanoylamino]-4-nitrobenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(NC(=O)CCc2ccc(-c3ccccc3)cc2F)c1
InChIInChI=1S/C24H21FN2O5/c1-2-32-24(29)19-10-12-22(27(30)31)21(15-19)26-23(28)13-11-17-8-9-18(14-20(17)25)16-6-4-3-5-7-16/h3-10,12,14-15H,2,11,13H2,1H3,(H,26,28)
InChIKeyNWNWYKRQDAUGPB-UHFFFAOYSA-N
XLogP5.15
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.44
LogP ≤ 55.15
H-Bond Donors ≤ 51
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

ethyl 4-nitro-3-(3-phenylpropanoylamino)benzoate
CID 18315524
ethyl 3-[3-[2-(benzenesulfonylmethyl)phenyl]propanoylamino]-4-nitrobenzoate
CID 18315465
ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate
CID 134645333
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
ethyl 4-nitro-3-[2-(trifluoromethoxy)ethylamino]benzoate
CID 178135326
ethyl 4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethyl]-3-nitrobenzoate
CID 67551448
ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate
CID 58328051
(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 18280819
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
ethyl 4-azulen-2-ylbenzoate
CID 122206706
N-(4,5-diethoxy-2-nitrophenyl)-3-phenylpropanamide
CID 86912979
ethyl 3-nitro-4-[(4-phenylphenyl)methyl-propanoylamino]benzoate
CID 57242892

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2-fluoro-4-phenylphenyl)propanoylamino]-4-nitrobenzoate?
The IUPAC name of ethyl 3-[3-(2-fluoro-4-phenylphenyl)propanoylamino]-4-nitrobenzoate (CID 22116616) is ethyl 3-[3-(2-fluoro-4-phenylphenyl)propanoylamino]-4-nitrobenzoate.
What is the SMILES notation for ethyl 3-[3-(2-fluoro-4-phenylphenyl)propanoylamino]-4-nitrobenzoate?
The canonical SMILES for ethyl 3-[3-(2-fluoro-4-phenylphenyl)propanoylamino]-4-nitrobenzoate is CCOC(=O)c1ccc([N+](=O)[O-])c(NC(=O)CCc2ccc(-c3ccccc3)cc2F)c1.
What is the InChIKey of ethyl 3-[3-(2-fluoro-4-phenylphenyl)propanoylamino]-4-nitrobenzoate?
The InChIKey is NWNWYKRQDAUGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O5/c1-2-32-24(29)19-10-12-22(27(30)31)21(15-19)26-23(28)13-11-17-8-9-18(14-20(17)25)16-6-4-3-5-7-16/h3-10,12,14-15H,2,11,13H2,1H3,(H,26,28).
What are the key properties of ethyl 3-[3-(2-fluoro-4-phenylphenyl)propanoylamino]-4-nitrobenzoate?
ethyl 3-[3-(2-fluoro-4-phenylphenyl)propanoylamino]-4-nitrobenzoate has a molecular weight of 436.44 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(2-fluoro-4-phenylphenyl)propanoylamino]-4-nitrobenzoate is sourced from PubChem (CID 22116616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).