(4-fluorophenyl)methyl 3-[(4-fluorophenyl)methyl]imidazole-4-carboxylate

C18H14F2N2O2 — CID 139915784

IUPAC(4-fluorophenyl)methyl 3-[(4-fluorophenyl)methyl]imidazole-4-carboxylate
SMILESO=C(OCc1ccc(F)cc1)c1cncn1Cc1ccc(F)cc1
InChIInChI=1S/C18H14F2N2O2/c19-15-5-1-13(2-6-15)10-22-12-21-9-17(22)18(23)24-11-14-3-7-16(20)8-4-14/h1-9,12H,10-11H2
InChIKeyZQZPCUFUTPMDAS-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.57
Rot. Bonds5

About (4-fluorophenyl)methyl 3-[(4-fluorophenyl)methyl]imidazole-4-carboxylate

(4-fluorophenyl)methyl 3-[(4-fluorophenyl)methyl]imidazole-4-carboxylate (PubChem CID 139915784) has the molecular formula C18H14F2N2O2 and a molecular weight of 328.32 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 3-[(4-fluorophenyl)methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 3-[(4-fluorophenyl)methyl]imidazole-4-carboxylate
PubChem CID139915784
Molecular FormulaC18H14F2N2O2
Molecular Weight328.32 g/mol
Exact Mass328.10
IUPAC Name(4-fluorophenyl)methyl 3-[(4-fluorophenyl)methyl]imidazole-4-carboxylate
SMILESO=C(OCc1ccc(F)cc1)c1cncn1Cc1ccc(F)cc1
InChIInChI=1S/C18H14F2N2O2/c19-15-5-1-13(2-6-15)10-22-12-21-9-17(22)18(23)24-11-14-3-7-16(20)8-4-14/h1-9,12H,10-11H2
InChIKeyZQZPCUFUTPMDAS-UHFFFAOYSA-N
XLogP3.57
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
Methyl 3-(1-phenylethyl)imidazole-4-carboxylate;hydrochloride
CID 118264
Metomidate
CID 21474
Methyl 1-(phenylmethyl)-1H-imidazole-5-carboxylate
CID 96879
Propyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate
CID 65591
Iodometomidate i-123, R-
CID 11660398
1H-Imidazole-5-carboxylic acid, 1-((1R)-1-phenylethyl)-, 1-methylethyl ester
CID 12408743
[3H]azietomidate
CID 9971904
Metomidate, (R)-
CID 1129903
1-(4-Cyanobenzyl)-5-(methyl carboxylate)-1H-imidazole
CID 11032034

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 3-[(4-fluorophenyl)methyl]imidazole-4-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 3-[(4-fluorophenyl)methyl]imidazole-4-carboxylate (CID 139915784) is (4-fluorophenyl)methyl 3-[(4-fluorophenyl)methyl]imidazole-4-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 3-[(4-fluorophenyl)methyl]imidazole-4-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 3-[(4-fluorophenyl)methyl]imidazole-4-carboxylate is O=C(OCc1ccc(F)cc1)c1cncn1Cc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl 3-[(4-fluorophenyl)methyl]imidazole-4-carboxylate?
The InChIKey is ZQZPCUFUTPMDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O2/c19-15-5-1-13(2-6-15)10-22-12-21-9-17(22)18(23)24-11-14-3-7-16(20)8-4-14/h1-9,12H,10-11H2.
What are the key properties of (4-fluorophenyl)methyl 3-[(4-fluorophenyl)methyl]imidazole-4-carboxylate?
(4-fluorophenyl)methyl 3-[(4-fluorophenyl)methyl]imidazole-4-carboxylate has a molecular weight of 328.32 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 3-[(4-fluorophenyl)methyl]imidazole-4-carboxylate is sourced from PubChem (CID 139915784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).