4-oxopentyl 4-(difluoromethoxy)benzoate

C13H14F2O4 — CID 78845641

IUPAC4-oxopentyl 4-(difluoromethoxy)benzoate
SMILESCC(=O)CCCOC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H14F2O4/c1-9(16)3-2-8-18-12(17)10-4-6-11(7-5-10)19-13(14)15/h4-7,13H,2-3,8H2,1H3
InChIKeyJZYFKYRHNCJZLK-UHFFFAOYSA-N
MW272.25 g/mol
LogP2.81
Rot. Bonds7

About 4-oxopentyl 4-(difluoromethoxy)benzoate

4-oxopentyl 4-(difluoromethoxy)benzoate (PubChem CID 78845641) has the molecular formula C13H14F2O4 and a molecular weight of 272.25 g/mol. Its IUPAC name is 4-oxopentyl 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name4-oxopentyl 4-(difluoromethoxy)benzoate
PubChem CID78845641
Molecular FormulaC13H14F2O4
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name4-oxopentyl 4-(difluoromethoxy)benzoate
SMILESCC(=O)CCCOC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H14F2O4/c1-9(16)3-2-8-18-12(17)10-4-6-11(7-5-10)19-13(14)15/h4-7,13H,2-3,8H2,1H3
InChIKeyJZYFKYRHNCJZLK-UHFFFAOYSA-N
XLogP2.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.81
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

butyl 4-[[4-(difluoromethoxy)benzoyl]amino]benzoate
CID 7926949
3-(6-methyl-2-pyridinyl)propyl 4-(difluoromethoxy)benzoate
CID 78840516
[2-(methylamino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569623
4-oxopentyl 3,4-dimethylbenzoate
CID 78846494
methyl 4-(4-oxopentoxy)benzoate
CID 67943009
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate
CID 2629528
1-[4-(difluoromethoxy)phenyl]-3-methylbutan-1-one;pentan-2-one
CID 160941742
6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate
CID 54565430
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
(1-amino-1-oxopropan-2-yl) 4-(difluoromethoxy)benzoate
CID 18076582
[(2R)-1-amino-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 2612532
ethyl 4-[[4-(difluoromethoxy)benzoyl]amino]benzoate
CID 2677138

Frequently Asked Questions

What is the IUPAC name of 4-oxopentyl 4-(difluoromethoxy)benzoate?
The IUPAC name of 4-oxopentyl 4-(difluoromethoxy)benzoate (CID 78845641) is 4-oxopentyl 4-(difluoromethoxy)benzoate.
What is the SMILES notation for 4-oxopentyl 4-(difluoromethoxy)benzoate?
The canonical SMILES for 4-oxopentyl 4-(difluoromethoxy)benzoate is CC(=O)CCCOC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-oxopentyl 4-(difluoromethoxy)benzoate?
The InChIKey is JZYFKYRHNCJZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O4/c1-9(16)3-2-8-18-12(17)10-4-6-11(7-5-10)19-13(14)15/h4-7,13H,2-3,8H2,1H3.
What are the key properties of 4-oxopentyl 4-(difluoromethoxy)benzoate?
4-oxopentyl 4-(difluoromethoxy)benzoate has a molecular weight of 272.25 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopentyl 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 78845641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).