butyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoate

C18H21FN2O2 — CID 121445210

IUPACbutyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoate
SMILESCCCCOC(=O)c1cc(-n2cnc(C3CC3)c2)c(C)cc1F
InChIInChI=1S/C18H21FN2O2/c1-3-4-7-23-18(22)14-9-17(12(2)8-15(14)19)21-10-16(20-11-21)13-5-6-13/h8-11,13H,3-7H2,1-2H3
InChIKeyFPHOZJUPJOSQFK-UHFFFAOYSA-N
MW316.38 g/mol
LogP4.15
Rot. Bonds6

About butyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoate

butyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoate (PubChem CID 121445210) has the molecular formula C18H21FN2O2 and a molecular weight of 316.38 g/mol. Its IUPAC name is butyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoate.

Molecular Properties

Compound Namebutyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoate
PubChem CID121445210
Molecular FormulaC18H21FN2O2
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Namebutyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoate
SMILESCCCCOC(=O)c1cc(-n2cnc(C3CC3)c2)c(C)cc1F
InChIInChI=1S/C18H21FN2O2/c1-3-4-7-23-18(22)14-9-17(12(2)8-15(14)19)21-10-16(20-11-21)13-5-6-13/h8-11,13H,3-7H2,1-2H3
InChIKeyFPHOZJUPJOSQFK-UHFFFAOYSA-N
XLogP4.15
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoate
CID 130343964
butyl 4-(4-cyclopropylimidazol-1-yl)-5-methylpyridine-2-carboxylate
CID 157138836
5-(4-cyclobutylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride
CID 155049483
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(trifluoromethyl)benzoyl chloride
CID 135376328
5-(4-cyclopropylimidazol-1-yl)-N-[6-(dihydrazinylmethyl)-2-pyridinyl]-2-fluoro-4-methylbenzamide
CID 142472118
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(Z)-N'-hydrazinylcarbamimidoyl]-2-pyridinyl]-4-methylbenzamide;ethane;molecular hydrogen
CID 142472152
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 71245288
5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride
CID 158719230
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(5R)-5-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-3-yl]-2-pyridinyl]-4-methylbenzamide
CID 159386012
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[(5S)-5-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-3-yl]-2-pyridinyl]-4-methylbenzamide
CID 158092590
N-[6-[aminomethyl(2-methylpropanimidoyl)amino]-2-pyridinyl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide;molecular hydrogen
CID 142472157
[8-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-5-yl]methyl hypobromite
CID 153353105

Frequently Asked Questions

What is the IUPAC name of butyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoate?
The IUPAC name of butyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoate (CID 121445210) is butyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoate.
What is the SMILES notation for butyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoate?
The canonical SMILES for butyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoate is CCCCOC(=O)c1cc(-n2cnc(C3CC3)c2)c(C)cc1F.
What is the InChIKey of butyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoate?
The InChIKey is FPHOZJUPJOSQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2/c1-3-4-7-23-18(22)14-9-17(12(2)8-15(14)19)21-10-16(20-11-21)13-5-6-13/h8-11,13H,3-7H2,1-2H3.
What are the key properties of butyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoate?
butyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoate has a molecular weight of 316.38 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoate is sourced from PubChem (CID 121445210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).