3-[2-(1-ethylcyclopentyl)oxy-4-fluorobenzoyl]oxy-2,2-difluoro-4-methylpentanoate

C20H24F3O5- — CID 156684718

IUPAC3-[2-(1-ethylcyclopentyl)oxy-4-fluorobenzoyl]oxy-2,2-difluoro-4-methylpentanoate
SMILESCCC1(Oc2cc(F)ccc2C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])CCCC1
InChIInChI=1S/C20H25F3O5/c1-4-19(9-5-6-10-19)28-15-11-13(21)7-8-14(15)17(24)27-16(12(2)3)20(22,23)18(25)26/h7-8,11-12,16H,4-6,9-10H2,1-3H3,(H,25,26)/p-1
InChIKeyOKMHYHBPMLAPFX-UHFFFAOYSA-M
MW401.40 g/mol
LogP3.49
Rot. Bonds8

About 3-[2-(1-ethylcyclopentyl)oxy-4-fluorobenzoyl]oxy-2,2-difluoro-4-methylpentanoate

3-[2-(1-ethylcyclopentyl)oxy-4-fluorobenzoyl]oxy-2,2-difluoro-4-methylpentanoate (PubChem CID 156684718) has the molecular formula C20H24F3O5- and a molecular weight of 401.40 g/mol. Its IUPAC name is 3-[2-(1-ethylcyclopentyl)oxy-4-fluorobenzoyl]oxy-2,2-difluoro-4-methylpentanoate.

Molecular Properties

Compound Name3-[2-(1-ethylcyclopentyl)oxy-4-fluorobenzoyl]oxy-2,2-difluoro-4-methylpentanoate
PubChem CID156684718
Molecular FormulaC20H24F3O5-
Molecular Weight401.40 g/mol
Exact Mass401.16
IUPAC Name3-[2-(1-ethylcyclopentyl)oxy-4-fluorobenzoyl]oxy-2,2-difluoro-4-methylpentanoate
SMILESCCC1(Oc2cc(F)ccc2C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])CCCC1
InChIInChI=1S/C20H25F3O5/c1-4-19(9-5-6-10-19)28-15-11-13(21)7-8-14(15)17(24)27-16(12(2)3)20(22,23)18(25)26/h7-8,11-12,16H,4-6,9-10H2,1-3H3,(H,25,26)/p-1
InChIKeyOKMHYHBPMLAPFX-UHFFFAOYSA-M
XLogP3.49
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(1-ethylcyclohexyl)oxycarbonylbenzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684614
2,2-difluoro-3-[4-fluoro-3-(2-methylbutan-2-yloxy)benzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-fluoro-3-(1-methylcyclohexyl)oxybenzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-fluoro-3-(1-methylcyclopentyl)oxybenzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-4-methylpentanoate;3-[3-(1-ethylcyclohexyl)oxy-4-fluorobenzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[3-(1-ethylcyclopentyl)oxy-4-fluorobenzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 158018027
2,2-difluoro-3-(2-hydroxy-3,4-diiodobenzoyl)oxy-4-methylpentanoate
CID 155617890
2,2-difluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-iodophenyl)propan-2-yl]-2-iodobenzoyl]oxy-4-methylpentanoate
CID 162452226
3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-4-methylpentanoate
CID 162452113
2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate
CID 156684701
2-[1-(5-fluoro-2-nitrophenoxy)cyclobutyl]acetic acid
CID 103272433
1-[[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]cyclohexan-1-ol
CID 65214061
(1-ethylcyclopentyl)-(4-fluoro-2-methylphenyl)methanone
CID 114970764
3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684706
[4-(1-ethylcyclopentyl)oxy-3-fluorophenyl]-diphenylsulfanium
CID 170523471
[1-(2,4-difluorophenoxy)cyclohexyl]methanol
CID 82130117

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-ethylcyclopentyl)oxy-4-fluorobenzoyl]oxy-2,2-difluoro-4-methylpentanoate?
The IUPAC name of 3-[2-(1-ethylcyclopentyl)oxy-4-fluorobenzoyl]oxy-2,2-difluoro-4-methylpentanoate (CID 156684718) is 3-[2-(1-ethylcyclopentyl)oxy-4-fluorobenzoyl]oxy-2,2-difluoro-4-methylpentanoate.
What is the SMILES notation for 3-[2-(1-ethylcyclopentyl)oxy-4-fluorobenzoyl]oxy-2,2-difluoro-4-methylpentanoate?
The canonical SMILES for 3-[2-(1-ethylcyclopentyl)oxy-4-fluorobenzoyl]oxy-2,2-difluoro-4-methylpentanoate is CCC1(Oc2cc(F)ccc2C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])CCCC1.
What is the InChIKey of 3-[2-(1-ethylcyclopentyl)oxy-4-fluorobenzoyl]oxy-2,2-difluoro-4-methylpentanoate?
The InChIKey is OKMHYHBPMLAPFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25F3O5/c1-4-19(9-5-6-10-19)28-15-11-13(21)7-8-14(15)17(24)27-16(12(2)3)20(22,23)18(25)26/h7-8,11-12,16H,4-6,9-10H2,1-3H3,(H,25,26)/p-1.
What are the key properties of 3-[2-(1-ethylcyclopentyl)oxy-4-fluorobenzoyl]oxy-2,2-difluoro-4-methylpentanoate?
3-[2-(1-ethylcyclopentyl)oxy-4-fluorobenzoyl]oxy-2,2-difluoro-4-methylpentanoate has a molecular weight of 401.40 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-ethylcyclopentyl)oxy-4-fluorobenzoyl]oxy-2,2-difluoro-4-methylpentanoate is sourced from PubChem (CID 156684718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).