[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

C20H20N2O5 — CID 2348184

IUPAC[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCC(C)c1ccc(NC(=O)COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H20N2O5/c1-14(2)16-7-9-17(10-8-16)21-19(23)13-27-20(24)11-6-15-4-3-5-18(12-15)22(25)26/h3-12,14H,13H2,1-2H3,(H,21,23)/b11-6+
InChIKeyBTFTVFNCHVPONK-IZZDOVSWSA-N
MW368.39 g/mol
LogP3.91
Rot. Bonds7

About [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 2348184) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID2348184
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCC(C)c1ccc(NC(=O)COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H20N2O5/c1-14(2)16-7-9-17(10-8-16)21-19(23)13-27-20(24)11-6-15-4-3-5-18(12-15)22(25)26/h3-12,14H,13H2,1-2H3,(H,21,23)/b11-6+
InChIKeyBTFTVFNCHVPONK-IZZDOVSWSA-N
XLogP3.91
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.91
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-oxo-2-(2-propan-2-ylanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 1660565
[2-(benzhydrylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2343079
[2-(ethylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2494838
1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 6370521
(E)-3-(3-nitrophenyl)-N-(3-propan-2-ylphenyl)prop-2-enamide
CID 8802859
[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2391466
[2-(4-Methyl-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 3557007
[2-(4,5-Dimethyl-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 4003665
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 6283053
[2-(benzylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2347743
[2-(cyclohexylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508683
[2-(2-nitroanilino)-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 5779206

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 2348184) is [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is CC(C)c1ccc(NC(=O)COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is BTFTVFNCHVPONK-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-14(2)16-7-9-17(10-8-16)21-19(23)13-27-20(24)11-6-15-4-3-5-18(12-15)22(25)26/h3-12,14H,13H2,1-2H3,(H,21,23)/b11-6+.
What are the key properties of [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 368.39 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2348184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).