[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate

C18H25FO3 — CID 164747813

IUPAC[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(F)c(OC2(C)CCCC2)c1
InChIInChI=1S/C18H25FO3/c1-5-17(2,3)16(20)21-13-8-9-14(19)15(12-13)22-18(4)10-6-7-11-18/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyCYMNUQYYYQEFIN-UHFFFAOYSA-N
MW308.39 g/mol
LogP4.88
Rot. Bonds5

About [4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate

[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate (PubChem CID 164747813) has the molecular formula C18H25FO3 and a molecular weight of 308.39 g/mol. Its IUPAC name is [4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate
PubChem CID164747813
Molecular FormulaC18H25FO3
Molecular Weight308.39 g/mol
Exact Mass308.18
IUPAC Name[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(F)c(OC2(C)CCCC2)c1
InChIInChI=1S/C18H25FO3/c1-5-17(2,3)16(20)21-13-8-9-14(19)15(12-13)22-18(4)10-6-7-11-18/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyCYMNUQYYYQEFIN-UHFFFAOYSA-N
XLogP4.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butan-2-ylphenol;[3-fluoro-4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate
CID 165021361
[3-fluoro-4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate
CID 164747807
[4-(1-hydroxycyclohexyl)phenyl] 2,2-dimethylbutanoate
CID 118052021
tris[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]sulfanium
CID 170523585
3-fluoro-4-(1-methylcyclopentyl)oxybenzoic acid
CID 117096689
[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylbutanoate
CID 89391826
(3-chlorophenyl) 2,2-dimethylbutanoate
CID 174788639
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 162129193
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
[3,4-bis(ethenoxymethoxy)phenyl] 2,2-dimethylbutanoate
CID 20793483
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate (CID 164747813) is [4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccc(F)c(OC2(C)CCCC2)c1.
What is the InChIKey of [4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate?
The InChIKey is CYMNUQYYYQEFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FO3/c1-5-17(2,3)16(20)21-13-8-9-14(19)15(12-13)22-18(4)10-6-7-11-18/h8-9,12H,5-7,10-11H2,1-4H3.
What are the key properties of [4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate?
[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate has a molecular weight of 308.39 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 164747813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).