(3-fluoro-4-methoxyphenyl) 5-chloro-2-(4-cyano-3-fluorophenyl)-3-ethylimidazole-4-carboxylate

C20H14ClF2N3O3 — CID 118626677

IUPAC(3-fluoro-4-methoxyphenyl) 5-chloro-2-(4-cyano-3-fluorophenyl)-3-ethylimidazole-4-carboxylate
SMILESCCn1c(-c2ccc(C#N)c(F)c2)nc(Cl)c1C(=O)Oc1ccc(OC)c(F)c1
InChIInChI=1S/C20H14ClF2N3O3/c1-3-26-17(20(27)29-13-6-7-16(28-2)15(23)9-13)18(21)25-19(26)11-4-5-12(10-24)14(22)8-11/h4-9H,3H2,1-2H3
InChIKeyFTMNUYIWEZUOLC-UHFFFAOYSA-N
MW417.80 g/mol
LogP4.60
Rot. Bonds5

About (3-fluoro-4-methoxyphenyl) 5-chloro-2-(4-cyano-3-fluorophenyl)-3-ethylimidazole-4-carboxylate

(3-fluoro-4-methoxyphenyl) 5-chloro-2-(4-cyano-3-fluorophenyl)-3-ethylimidazole-4-carboxylate (PubChem CID 118626677) has the molecular formula C20H14ClF2N3O3 and a molecular weight of 417.80 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl) 5-chloro-2-(4-cyano-3-fluorophenyl)-3-ethylimidazole-4-carboxylate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl) 5-chloro-2-(4-cyano-3-fluorophenyl)-3-ethylimidazole-4-carboxylate
PubChem CID118626677
Molecular FormulaC20H14ClF2N3O3
Molecular Weight417.80 g/mol
Exact Mass417.07
IUPAC Name(3-fluoro-4-methoxyphenyl) 5-chloro-2-(4-cyano-3-fluorophenyl)-3-ethylimidazole-4-carboxylate
SMILESCCn1c(-c2ccc(C#N)c(F)c2)nc(Cl)c1C(=O)Oc1ccc(OC)c(F)c1
InChIInChI=1S/C20H14ClF2N3O3/c1-3-26-17(20(27)29-13-6-7-16(28-2)15(23)9-13)18(21)25-19(26)11-4-5-12(10-24)14(22)8-11/h4-9H,3H2,1-2H3
InChIKeyFTMNUYIWEZUOLC-UHFFFAOYSA-N
XLogP4.60
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.80
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyano-3-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)imidazole-4-carboxylic acid
CID 118626615
4-[5-chloro-1-(4-methoxy-3-methylphenyl)-4-methylimidazol-2-yl]-2-fluorobenzonitrile
CID 166907905
4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(3-fluoro-4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138746211
4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile
CID 59689087
(4-cyano-3-fluorophenyl) 5-(5-butyl-2-pyridinyl)pyridine-2-carboxylate
CID 90209311
(4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate
CID 20683350
4-ethyl-3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 113299972
4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxylic acid
CID 171735132
2-(4-cyano-3-fluorophenyl)-N-hexan-3-yl-1-(4-methoxy-3-methylphenyl)-5-methylimidazole-4-carboxamide
CID 144991050
(4-cyano-3-fluorophenyl) 3-(4-methylphenyl)prop-2-enoate
CID 59264016
4-[(5-chloro-2-methoxyphenyl)methoxy]-2-fluorobenzonitrile
CID 78952742
4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-2-fluorobenzonitrile
CID 80944458

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl) 5-chloro-2-(4-cyano-3-fluorophenyl)-3-ethylimidazole-4-carboxylate?
The IUPAC name of (3-fluoro-4-methoxyphenyl) 5-chloro-2-(4-cyano-3-fluorophenyl)-3-ethylimidazole-4-carboxylate (CID 118626677) is (3-fluoro-4-methoxyphenyl) 5-chloro-2-(4-cyano-3-fluorophenyl)-3-ethylimidazole-4-carboxylate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl) 5-chloro-2-(4-cyano-3-fluorophenyl)-3-ethylimidazole-4-carboxylate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl) 5-chloro-2-(4-cyano-3-fluorophenyl)-3-ethylimidazole-4-carboxylate is CCn1c(-c2ccc(C#N)c(F)c2)nc(Cl)c1C(=O)Oc1ccc(OC)c(F)c1.
What is the InChIKey of (3-fluoro-4-methoxyphenyl) 5-chloro-2-(4-cyano-3-fluorophenyl)-3-ethylimidazole-4-carboxylate?
The InChIKey is FTMNUYIWEZUOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2N3O3/c1-3-26-17(20(27)29-13-6-7-16(28-2)15(23)9-13)18(21)25-19(26)11-4-5-12(10-24)14(22)8-11/h4-9H,3H2,1-2H3.
What are the key properties of (3-fluoro-4-methoxyphenyl) 5-chloro-2-(4-cyano-3-fluorophenyl)-3-ethylimidazole-4-carboxylate?
(3-fluoro-4-methoxyphenyl) 5-chloro-2-(4-cyano-3-fluorophenyl)-3-ethylimidazole-4-carboxylate has a molecular weight of 417.80 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl) 5-chloro-2-(4-cyano-3-fluorophenyl)-3-ethylimidazole-4-carboxylate is sourced from PubChem (CID 118626677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).