ethyl 1-[2-[3-(3-fluorophenyl)anilino]-2-oxoethyl]-5-methylimidazole-4-carboxylate

C21H20FN3O3 — CID 138109034

IUPACethyl 1-[2-[3-(3-fluorophenyl)anilino]-2-oxoethyl]-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(CC(=O)Nc2cccc(-c3cccc(F)c3)c2)c1C
InChIInChI=1S/C21H20FN3O3/c1-3-28-21(27)20-14(2)25(13-23-20)12-19(26)24-18-9-5-7-16(11-18)15-6-4-8-17(22)10-15/h4-11,13H,3,12H2,1-2H3,(H,24,26)
InChIKeySPTQDHBPGUFPQQ-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.81
Rot. Bonds6

About ethyl 1-[2-[3-(3-fluorophenyl)anilino]-2-oxoethyl]-5-methylimidazole-4-carboxylate

ethyl 1-[2-[3-(3-fluorophenyl)anilino]-2-oxoethyl]-5-methylimidazole-4-carboxylate (PubChem CID 138109034) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is ethyl 1-[2-[3-(3-fluorophenyl)anilino]-2-oxoethyl]-5-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[3-(3-fluorophenyl)anilino]-2-oxoethyl]-5-methylimidazole-4-carboxylate
PubChem CID138109034
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Nameethyl 1-[2-[3-(3-fluorophenyl)anilino]-2-oxoethyl]-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(CC(=O)Nc2cccc(-c3cccc(F)c3)c2)c1C
InChIInChI=1S/C21H20FN3O3/c1-3-28-21(27)20-14(2)25(13-23-20)12-19(26)24-18-9-5-7-16(11-18)15-6-4-8-17(22)10-15/h4-11,13H,3,12H2,1-2H3,(H,24,26)
InChIKeySPTQDHBPGUFPQQ-UHFFFAOYSA-N
XLogP3.81
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,5-dimethylimidazol-1-yl)-N-(3-fluorophenyl)acetamide
CID 115616714
ethyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8651858
2-(4-ethyl-6-oxopyrimidin-1-yl)-N-(3-fluorophenyl)acetamide
CID 121064421
ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 2654273
ethyl 3-[[2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 30849651
2-[5-(3-ethoxy-4-methoxyphenyl)tetrazol-2-yl]-N-(3-fluorophenyl)acetamide
CID 19798541
N-(3-chlorophenyl)-2-(4,5-dimethylimidazol-1-yl)acetamide
CID 115616708
ethyl 5-[3-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 46094112
ethyl 3-[[2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883728
N-(3-ethylphenyl)-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide
CID 46583999
ethyl 3-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883744
N-(3-fluorophenyl)-2-(6-oxopyrimidin-1-yl)acetamide
CID 115679426

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[3-(3-fluorophenyl)anilino]-2-oxoethyl]-5-methylimidazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-[3-(3-fluorophenyl)anilino]-2-oxoethyl]-5-methylimidazole-4-carboxylate (CID 138109034) is ethyl 1-[2-[3-(3-fluorophenyl)anilino]-2-oxoethyl]-5-methylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[3-(3-fluorophenyl)anilino]-2-oxoethyl]-5-methylimidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[3-(3-fluorophenyl)anilino]-2-oxoethyl]-5-methylimidazole-4-carboxylate is CCOC(=O)c1ncn(CC(=O)Nc2cccc(-c3cccc(F)c3)c2)c1C.
What is the InChIKey of ethyl 1-[2-[3-(3-fluorophenyl)anilino]-2-oxoethyl]-5-methylimidazole-4-carboxylate?
The InChIKey is SPTQDHBPGUFPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-3-28-21(27)20-14(2)25(13-23-20)12-19(26)24-18-9-5-7-16(11-18)15-6-4-8-17(22)10-15/h4-11,13H,3,12H2,1-2H3,(H,24,26).
What are the key properties of ethyl 1-[2-[3-(3-fluorophenyl)anilino]-2-oxoethyl]-5-methylimidazole-4-carboxylate?
ethyl 1-[2-[3-(3-fluorophenyl)anilino]-2-oxoethyl]-5-methylimidazole-4-carboxylate has a molecular weight of 381.41 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[3-(3-fluorophenyl)anilino]-2-oxoethyl]-5-methylimidazole-4-carboxylate is sourced from PubChem (CID 138109034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).