methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate

C15H19FO4 — CID 58128950

IUPACmethyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
SMILESCOC(=O)c1ccc(CCC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C15H19FO4/c1-15(2,3)20-13(17)8-6-10-5-7-11(12(16)9-10)14(18)19-4/h5,7,9H,6,8H2,1-4H3
InChIKeyLKUKPBVYBFPIRZ-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.89
Rot. Bonds4

About methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate

methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate (PubChem CID 58128950) has the molecular formula C15H19FO4 and a molecular weight of 282.31 g/mol. Its IUPAC name is methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
PubChem CID58128950
Molecular FormulaC15H19FO4
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Namemethyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
SMILESCOC(=O)c1ccc(CCC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C15H19FO4/c1-15(2,3)20-13(17)8-6-10-5-7-11(12(16)9-10)14(18)19-4/h5,7,9H,6,8H2,1-4H3
InChIKeyLKUKPBVYBFPIRZ-UHFFFAOYSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 156541512
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510
methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123
methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate
CID 135375289
tert-butyl 4-(3-aminopropyl)-2-fluorobenzoate;hydrochloride
CID 69491473
methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate
CID 106699486
tert-butyl 4-(bromomethyl)-2-fluorobenzoate
CID 89499454
methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
CID 106700478
methyl 5-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]benzoate
CID 58542051
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
methyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate
CID 103749337

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate (CID 58128950) is methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate is COC(=O)c1ccc(CCC(=O)OC(C)(C)C)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate?
The InChIKey is LKUKPBVYBFPIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO4/c1-15(2,3)20-13(17)8-6-10-5-7-11(12(16)9-10)14(18)19-4/h5,7,9H,6,8H2,1-4H3.
What are the key properties of methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate?
methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate has a molecular weight of 282.31 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate is sourced from PubChem (CID 58128950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).