[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate

C19H19N3O7 — CID 18128472

IUPAC[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])cn2C)cc1
InChIInChI=1S/C19H19N3O7/c1-3-28-18(24)9-6-13-4-7-14(8-5-13)20-17(23)12-29-19(25)16-10-15(22(26)27)11-21(16)2/h4-11H,3,12H2,1-2H3,(H,20,23)/b9-6+
InChIKeyWNRSQHRQRPDBPM-RMKNXTFCSA-N
MW401.38 g/mol
LogP2.31
Rot. Bonds8

About [2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate

[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate (PubChem CID 18128472) has the molecular formula C19H19N3O7 and a molecular weight of 401.38 g/mol. Its IUPAC name is [2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
PubChem CID18128472
Molecular FormulaC19H19N3O7
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])cn2C)cc1
InChIInChI=1S/C19H19N3O7/c1-3-28-18(24)9-6-13-4-7-14(8-5-13)20-17(23)12-29-19(25)16-10-15(22(26)27)11-21(16)2/h4-11H,3,12H2,1-2H3,(H,20,23)/b9-6+
InChIKeyWNRSQHRQRPDBPM-RMKNXTFCSA-N
XLogP2.31
TPSA129.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508502
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966283
[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 24531382
[2-(2-fluoroanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102899
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605309
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852571
ethyl (E)-3-[4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
CID 55470256
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508614
ethyl 4-methyl-2-[[2-[3-(4-nitrophenyl)prop-2-enoyloxy]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 2918411
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18128468
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953262
[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2579057

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The IUPAC name of [2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate (CID 18128472) is [2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for [2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The canonical SMILES for [2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate is CCOC(=O)/C=C/c1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])cn2C)cc1.
What is the InChIKey of [2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The InChIKey is WNRSQHRQRPDBPM-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H19N3O7/c1-3-28-18(24)9-6-13-4-7-14(8-5-13)20-17(23)12-29-19(25)16-10-15(22(26)27)11-21(16)2/h4-11H,3,12H2,1-2H3,(H,20,23)/b9-6+.
What are the key properties of [2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate has a molecular weight of 401.38 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 18128472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).