ethyl 4-nitro-3-(3-phenylpropanoylamino)benzoate

C18H18N2O5 — CID 18315524

IUPACethyl 4-nitro-3-(3-phenylpropanoylamino)benzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C18H18N2O5/c1-2-25-18(22)14-9-10-16(20(23)24)15(12-14)19-17(21)11-8-13-6-4-3-5-7-13/h3-7,9-10,12H,2,8,11H2,1H3,(H,19,21)
InChIKeyKXOUJBYLXVJRKI-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.34
Rot. Bonds7

About ethyl 4-nitro-3-(3-phenylpropanoylamino)benzoate

ethyl 4-nitro-3-(3-phenylpropanoylamino)benzoate (PubChem CID 18315524) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is ethyl 4-nitro-3-(3-phenylpropanoylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-nitro-3-(3-phenylpropanoylamino)benzoate
PubChem CID18315524
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Nameethyl 4-nitro-3-(3-phenylpropanoylamino)benzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C18H18N2O5/c1-2-25-18(22)14-9-10-16(20(23)24)15(12-14)19-17(21)11-8-13-6-4-3-5-7-13/h3-7,9-10,12H,2,8,11H2,1H3,(H,19,21)
InChIKeyKXOUJBYLXVJRKI-UHFFFAOYSA-N
XLogP3.34
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.34
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 3-[3-[2-(benzenesulfonylmethyl)phenyl]propanoylamino]-4-nitrobenzoate
CID 18315465
ethyl 3-[3-(2-fluoro-4-phenylphenyl)propanoylamino]-4-nitrobenzoate
CID 22116616
N-(4,5-diethoxy-2-nitrophenyl)-3-phenylpropanamide
CID 86912979
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
N-(2-amino-5-chloro-3-nitrophenyl)-3-phenylpropanamide
CID 118727818
ethyl 4-[3-(4-fluorophenyl)propanoylamino]-3-methylbenzoate
CID 100648056
ethyl 4-nitro-3-[2-(trifluoromethoxy)ethylamino]benzoate
CID 178135326
ethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate
CID 113000783
ethyl 4-[3-(4-methoxyphenyl)propanoylamino]-3-methylbenzoate
CID 100591736
ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate
CID 134645333
ethyl 4-(4-benzylpiperazin-1-yl)-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 17334084
3,4-bis(3-phenylpropanoylamino)benzoate
CID 6980736

Frequently Asked Questions

What is the IUPAC name of ethyl 4-nitro-3-(3-phenylpropanoylamino)benzoate?
The IUPAC name of ethyl 4-nitro-3-(3-phenylpropanoylamino)benzoate (CID 18315524) is ethyl 4-nitro-3-(3-phenylpropanoylamino)benzoate.
What is the SMILES notation for ethyl 4-nitro-3-(3-phenylpropanoylamino)benzoate?
The canonical SMILES for ethyl 4-nitro-3-(3-phenylpropanoylamino)benzoate is CCOC(=O)c1ccc([N+](=O)[O-])c(NC(=O)CCc2ccccc2)c1.
What is the InChIKey of ethyl 4-nitro-3-(3-phenylpropanoylamino)benzoate?
The InChIKey is KXOUJBYLXVJRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-2-25-18(22)14-9-10-16(20(23)24)15(12-14)19-17(21)11-8-13-6-4-3-5-7-13/h3-7,9-10,12H,2,8,11H2,1H3,(H,19,21).
What are the key properties of ethyl 4-nitro-3-(3-phenylpropanoylamino)benzoate?
ethyl 4-nitro-3-(3-phenylpropanoylamino)benzoate has a molecular weight of 342.35 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-nitro-3-(3-phenylpropanoylamino)benzoate is sourced from PubChem (CID 18315524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).