ethyl 2-[[3-(N-ethylanilino)-4-nitrophenyl]methyl]-3-oxopropanoate

C20H22N2O5 — CID 174614388

IUPACethyl 2-[[3-(N-ethylanilino)-4-nitrophenyl]methyl]-3-oxopropanoate
SMILESCCOC(=O)C(C=O)Cc1ccc([N+](=O)[O-])c(N(CC)c2ccccc2)c1
InChIInChI=1S/C20H22N2O5/c1-3-21(17-8-6-5-7-9-17)19-13-15(10-11-18(19)22(25)26)12-16(14-23)20(24)27-4-2/h5-11,13-14,16H,3-4,12H2,1-2H3
InChIKeyIYVKNCCIJKCYRA-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.67
Rot. Bonds9

About ethyl 2-[[3-(N-ethylanilino)-4-nitrophenyl]methyl]-3-oxopropanoate

ethyl 2-[[3-(N-ethylanilino)-4-nitrophenyl]methyl]-3-oxopropanoate (PubChem CID 174614388) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is ethyl 2-[[3-(N-ethylanilino)-4-nitrophenyl]methyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-[[3-(N-ethylanilino)-4-nitrophenyl]methyl]-3-oxopropanoate
PubChem CID174614388
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Nameethyl 2-[[3-(N-ethylanilino)-4-nitrophenyl]methyl]-3-oxopropanoate
SMILESCCOC(=O)C(C=O)Cc1ccc([N+](=O)[O-])c(N(CC)c2ccccc2)c1
InChIInChI=1S/C20H22N2O5/c1-3-21(17-8-6-5-7-9-17)19-13-15(10-11-18(19)22(25)26)12-16(14-23)20(24)27-4-2/h5-11,13-14,16H,3-4,12H2,1-2H3
InChIKeyIYVKNCCIJKCYRA-UHFFFAOYSA-N
XLogP3.67
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[3-(N-ethylanilino)-4-fluorophenyl]methyl]-3-oxopropanoate
CID 174598928
3-(N-ethylanilino)-4-nitrobenzoic acid
CID 82769870
ethane;ethyl 2-benzyl-3-oxopropanoate
CID 91521387
ethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate
CID 125487016
ethyl 3-(N-ethylanilino)-2-[(4-methyl-3-nitrophenyl)methyl]-3-oxopropanoate
CID 68510122
ethyl 2-amino-3-(4-bromo-3-nitrophenyl)propanoate
CID 170885128
ethyl 2-fluoro-2-(4-nitronaphthalen-1-yl)oxyacetate
CID 79356668
ethyl 2-(3-fluoro-4-nitrophenyl)-3-oxopropanoate
CID 143519036
ethyl 2-(4-ethyl-2-nitrophenoxy)-2-fluoroacetate
CID 79356770
benzyl 2-formylpentanoate
CID 173416593
3-(N-methylanilino)-4-nitrobenzoic acid
CID 82784151
ethyl 2-chloro-3-(5-methyl-2-nitrophenyl)propanoate
CID 112557914

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(N-ethylanilino)-4-nitrophenyl]methyl]-3-oxopropanoate?
The IUPAC name of ethyl 2-[[3-(N-ethylanilino)-4-nitrophenyl]methyl]-3-oxopropanoate (CID 174614388) is ethyl 2-[[3-(N-ethylanilino)-4-nitrophenyl]methyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-[[3-(N-ethylanilino)-4-nitrophenyl]methyl]-3-oxopropanoate?
The canonical SMILES for ethyl 2-[[3-(N-ethylanilino)-4-nitrophenyl]methyl]-3-oxopropanoate is CCOC(=O)C(C=O)Cc1ccc([N+](=O)[O-])c(N(CC)c2ccccc2)c1.
What is the InChIKey of ethyl 2-[[3-(N-ethylanilino)-4-nitrophenyl]methyl]-3-oxopropanoate?
The InChIKey is IYVKNCCIJKCYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-3-21(17-8-6-5-7-9-17)19-13-15(10-11-18(19)22(25)26)12-16(14-23)20(24)27-4-2/h5-11,13-14,16H,3-4,12H2,1-2H3.
What are the key properties of ethyl 2-[[3-(N-ethylanilino)-4-nitrophenyl]methyl]-3-oxopropanoate?
ethyl 2-[[3-(N-ethylanilino)-4-nitrophenyl]methyl]-3-oxopropanoate has a molecular weight of 370.41 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(N-ethylanilino)-4-nitrophenyl]methyl]-3-oxopropanoate is sourced from PubChem (CID 174614388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).