methyl 3-(2-cyclopentylacetyl)oxy-5-fluoro-4-methylbenzoate

C16H19FO4 — CID 75437429

IUPACmethyl 3-(2-cyclopentylacetyl)oxy-5-fluoro-4-methylbenzoate
SMILESCOC(=O)c1cc(F)c(C)c(OC(=O)CC2CCCC2)c1
InChIInChI=1S/C16H19FO4/c1-10-13(17)8-12(16(19)20-2)9-14(10)21-15(18)7-11-5-3-4-6-11/h8-9,11H,3-7H2,1-2H3
InChIKeyMRGCYRLFSNVQTK-UHFFFAOYSA-N
MW294.32 g/mol
LogP3.41
Rot. Bonds4

About methyl 3-(2-cyclopentylacetyl)oxy-5-fluoro-4-methylbenzoate

methyl 3-(2-cyclopentylacetyl)oxy-5-fluoro-4-methylbenzoate (PubChem CID 75437429) has the molecular formula C16H19FO4 and a molecular weight of 294.32 g/mol. Its IUPAC name is methyl 3-(2-cyclopentylacetyl)oxy-5-fluoro-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(2-cyclopentylacetyl)oxy-5-fluoro-4-methylbenzoate
PubChem CID75437429
Molecular FormulaC16H19FO4
Molecular Weight294.32 g/mol
Exact Mass294.13
IUPAC Namemethyl 3-(2-cyclopentylacetyl)oxy-5-fluoro-4-methylbenzoate
SMILESCOC(=O)c1cc(F)c(C)c(OC(=O)CC2CCCC2)c1
InChIInChI=1S/C16H19FO4/c1-10-13(17)8-12(16(19)20-2)9-14(10)21-15(18)7-11-5-3-4-6-11/h8-9,11H,3-7H2,1-2H3
InChIKeyMRGCYRLFSNVQTK-UHFFFAOYSA-N
XLogP3.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
methyl 3-fluoro-5-hydroxy-4-methylbenzoate
CID 55265589
dimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate
CID 46798654
methyl 4-(2-cyclopentylethoxy)-3,5-dimethoxybenzoate
CID 10447980
3-(cyclopentylmethylamino)-5-fluoro-4-methylbenzamide
CID 62070875
methyl 2-cyclopentylacetate;hydrochloride
CID 174509285
methyl 3-amino-4-(cyclopropylmethylamino)-5-fluorobenzoate
CID 166524679
2-cyclohexyl-1-(3,4,5-trifluorophenyl)ethanone
CID 62620273
methyl 3-(cyclohexylmethoxy)-4-iodobenzoate
CID 162393023
3-fluoro-5-iodo-4-methylbenzoic acid;methyl 3-fluoro-5-iodo-4-methylbenzoate
CID 143369201
cyclopentyl 3-amino-5-fluoro-4-methylbenzoate
CID 61309816
2-cyclopentyl-1-(3-methoxy-4-methylphenyl)ethanone
CID 114969347

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyclopentylacetyl)oxy-5-fluoro-4-methylbenzoate?
The IUPAC name of methyl 3-(2-cyclopentylacetyl)oxy-5-fluoro-4-methylbenzoate (CID 75437429) is methyl 3-(2-cyclopentylacetyl)oxy-5-fluoro-4-methylbenzoate.
What is the SMILES notation for methyl 3-(2-cyclopentylacetyl)oxy-5-fluoro-4-methylbenzoate?
The canonical SMILES for methyl 3-(2-cyclopentylacetyl)oxy-5-fluoro-4-methylbenzoate is COC(=O)c1cc(F)c(C)c(OC(=O)CC2CCCC2)c1.
What is the InChIKey of methyl 3-(2-cyclopentylacetyl)oxy-5-fluoro-4-methylbenzoate?
The InChIKey is MRGCYRLFSNVQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO4/c1-10-13(17)8-12(16(19)20-2)9-14(10)21-15(18)7-11-5-3-4-6-11/h8-9,11H,3-7H2,1-2H3.
What are the key properties of methyl 3-(2-cyclopentylacetyl)oxy-5-fluoro-4-methylbenzoate?
methyl 3-(2-cyclopentylacetyl)oxy-5-fluoro-4-methylbenzoate has a molecular weight of 294.32 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyclopentylacetyl)oxy-5-fluoro-4-methylbenzoate is sourced from PubChem (CID 75437429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).