methyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-phenylmethoxybenzoate

C21H19FN2O3 — CID 146320222

IUPACmethyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(-n2cnc(C3CC3)c2)c(OCc2ccccc2)cc1F
InChIInChI=1S/C21H19FN2O3/c1-26-21(25)16-9-19(24-11-18(23-13-24)15-7-8-15)20(10-17(16)22)27-12-14-5-3-2-4-6-14/h2-6,9-11,13,15H,7-8,12H2,1H3
InChIKeyWETZEPRVTAUOFE-UHFFFAOYSA-N
MW366.39 g/mol
LogP4.25
Rot. Bonds6

About methyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-phenylmethoxybenzoate

methyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-phenylmethoxybenzoate (PubChem CID 146320222) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is methyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-phenylmethoxybenzoate
PubChem CID146320222
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Namemethyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(-n2cnc(C3CC3)c2)c(OCc2ccccc2)cc1F
InChIInChI=1S/C21H19FN2O3/c1-26-21(25)16-9-19(24-11-18(23-13-24)15-7-8-15)20(10-17(16)22)27-12-14-5-3-2-4-6-14/h2-6,9-11,13,15H,7-8,12H2,1H3
InChIKeyWETZEPRVTAUOFE-UHFFFAOYSA-N
XLogP4.25
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoate
CID 130343964
5-(4-cyclobutylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride
CID 155049483
2-cyclopropyl-7-phenylmethoxyimidazo[1,2-a]pyridine-6-carboxylic acid
CID 155437086
methyl 5-(4-cyclopropylimidazol-1-yl)-2-nitrobenzoate
CID 153293871
5-(4-cyclopropylimidazol-1-yl)-N-[5-(4-cyclopropyl-1,2,4-triazol-3-yl)thiophen-3-yl]-2-fluoro-4-methoxybenzamide
CID 66628753
4-[6-[(3-fluoro-4-methoxycarbonylphenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylic acid
CID 175721656
methyl 2-fluoro-4-[(2-fluorophenoxy)methyl]benzoate
CID 103749344
methyl 6-fluoro-5-phenylmethoxypyridine-3-carboxylate
CID 164892253
methyl 4-amino-2-fluoro-5-(4-methylimidazol-1-yl)benzoate
CID 170700293
methyl 5-bromo-2-ethoxy-4-phenylmethoxybenzoate;methyl 5-cyclopropyl-2-ethoxy-4-phenylmethoxybenzoate
CID 159523524
methyl 3-ethyl-6-phenylmethoxy-1H-indazole-5-carboxylate
CID 140667084
2-fluoro-5-methyl-4-phenylmethoxybenzoic acid
CID 163198021

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-phenylmethoxybenzoate?
The IUPAC name of methyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-phenylmethoxybenzoate (CID 146320222) is methyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-phenylmethoxybenzoate.
What is the SMILES notation for methyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-phenylmethoxybenzoate?
The canonical SMILES for methyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-phenylmethoxybenzoate is COC(=O)c1cc(-n2cnc(C3CC3)c2)c(OCc2ccccc2)cc1F.
What is the InChIKey of methyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-phenylmethoxybenzoate?
The InChIKey is WETZEPRVTAUOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3/c1-26-21(25)16-9-19(24-11-18(23-13-24)15-7-8-15)20(10-17(16)22)27-12-14-5-3-2-4-6-14/h2-6,9-11,13,15H,7-8,12H2,1H3.
What are the key properties of methyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-phenylmethoxybenzoate?
methyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-phenylmethoxybenzoate has a molecular weight of 366.39 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-phenylmethoxybenzoate is sourced from PubChem (CID 146320222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).