[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)imidazole-4-carboxylate

C18H18FN3O3 — CID 55367310

IUPAC[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)imidazole-4-carboxylate
SMILESC=CCN(CC=C)C(=O)COC(=O)c1cncn1-c1ccc(F)cc1
InChIInChI=1S/C18H18FN3O3/c1-3-9-21(10-4-2)17(23)12-25-18(24)16-11-20-13-22(16)15-7-5-14(19)6-8-15/h3-8,11,13H,1-2,9-10,12H2
InChIKeyDAZVZOMJJYUBDU-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.37
Rot. Bonds8

About [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)imidazole-4-carboxylate

[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)imidazole-4-carboxylate (PubChem CID 55367310) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)imidazole-4-carboxylate.

Molecular Properties

Compound Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)imidazole-4-carboxylate
PubChem CID55367310
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)imidazole-4-carboxylate
SMILESC=CCN(CC=C)C(=O)COC(=O)c1cncn1-c1ccc(F)cc1
InChIInChI=1S/C18H18FN3O3/c1-3-9-21(10-4-2)17(23)12-25-18(24)16-11-20-13-22(16)15-7-5-14(19)6-8-15/h3-8,11,13H,1-2,9-10,12H2
InChIKeyDAZVZOMJJYUBDU-UHFFFAOYSA-N
XLogP2.37
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Etomidate
CID 667484
Ethnor
CID 36339
1H-Imidazole-5-carboxylic acid, 1-((1S)-1-phenylethyl)-, ethyl ester
CID 6338045
Propyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate
CID 65591
Methyl 1-(phenylmethyl)-1H-imidazole-5-carboxylate
CID 96879
1H-Imidazole-5-carboxylic acid, 1-((1R)-1-phenylethyl)-, 1-methylethyl ester
CID 12408743
2-Fluoroethyl 1-[(1r)-1-phenylethyl]-1h-imidazole-5-carboxylate
CID 23725422
1H-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, propyl ester, hydrochloride (1:1)
CID 197863
1-(4-Fluorophenyl)-1H-imidazole-5-carboxylic acid
CID 2474234
1-Phenyl-1H-imidazole-4-carboxylic acid
CID 23445047
Propoxate, (R)-
CID 6993762
Methyl 1-(6-methylpyridin-2-yl)-1H-imidazole-4-carboxylate
CID 2764064

Frequently Asked Questions

What is the IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)imidazole-4-carboxylate?
The IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)imidazole-4-carboxylate (CID 55367310) is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)imidazole-4-carboxylate.
What is the SMILES notation for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)imidazole-4-carboxylate?
The canonical SMILES for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)imidazole-4-carboxylate is C=CCN(CC=C)C(=O)COC(=O)c1cncn1-c1ccc(F)cc1.
What is the InChIKey of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)imidazole-4-carboxylate?
The InChIKey is DAZVZOMJJYUBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-3-9-21(10-4-2)17(23)12-25-18(24)16-11-20-13-22(16)15-7-5-14(19)6-8-15/h3-8,11,13H,1-2,9-10,12H2.
What are the key properties of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)imidazole-4-carboxylate?
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)imidazole-4-carboxylate has a molecular weight of 343.36 g/mol, XLogP of 2.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)imidazole-4-carboxylate is sourced from PubChem (CID 55367310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).