[2-(4-ethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

C19H18N2O5 — CID 2534012

IUPAC[2-(4-ethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCCc1ccc(NC(=O)COC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H18N2O5/c1-2-14-7-10-16(11-8-14)20-18(22)13-26-19(23)12-9-15-5-3-4-6-17(15)21(24)25/h3-12H,2,13H2,1H3,(H,20,22)/b12-9+
InChIKeyKHPSXPLNXWMLGN-FMIVXFBMSA-N
MW354.36 g/mol
LogP3.35
Rot. Bonds7

About [2-(4-ethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

[2-(4-ethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 2534012) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is [2-(4-ethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-ethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID2534012
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name[2-(4-ethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCCc1ccc(NC(=O)COC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H18N2O5/c1-2-14-7-10-16(11-8-14)20-18(22)13-26-19(23)12-9-15-5-3-4-6-17(15)21(24)25/h3-12H,2,13H2,1H3,(H,20,22)/b12-9+
InChIKeyKHPSXPLNXWMLGN-FMIVXFBMSA-N
XLogP3.35
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533920
[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533871
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533844
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533840
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287846
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533583
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794360
[2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287837
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2543710
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533861
[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605177
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2543754

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 2534012) is [2-(4-ethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-ethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-ethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is CCc1ccc(NC(=O)COC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-ethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is KHPSXPLNXWMLGN-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-2-14-7-10-16(11-8-14)20-18(22)13-26-19(23)12-9-15-5-3-4-6-17(15)21(24)25/h3-12H,2,13H2,1H3,(H,20,22)/b12-9+.
What are the key properties of [2-(4-ethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[2-(4-ethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 354.36 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2534012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).