methyl 3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate

C14H14F2O4 — CID 50882878

IUPACmethyl 3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1CC(=O)C(c2ccccc2OC(F)F)C1
InChIInChI=1S/C14H14F2O4/c1-19-13(18)8-6-10(11(17)7-8)9-4-2-3-5-12(9)20-14(15)16/h2-5,8,10,14H,6-7H2,1H3
InChIKeyBJKXZDQOCJJHBR-UHFFFAOYSA-N
MW284.26 g/mol
LogP2.52
Rot. Bonds4

About methyl 3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate

methyl 3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate (PubChem CID 50882878) has the molecular formula C14H14F2O4 and a molecular weight of 284.26 g/mol. Its IUPAC name is methyl 3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate
PubChem CID50882878
Molecular FormulaC14H14F2O4
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Namemethyl 3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1CC(=O)C(c2ccccc2OC(F)F)C1
InChIInChI=1S/C14H14F2O4/c1-19-13(18)8-6-10(11(17)7-8)9-4-2-3-5-12(9)20-14(15)16/h2-5,8,10,14H,6-7H2,1H3
InChIKeyBJKXZDQOCJJHBR-UHFFFAOYSA-N
XLogP2.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl 3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate (CID 50882878) is methyl 3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate is COC(=O)C1CC(=O)C(c2ccccc2OC(F)F)C1.
What is the InChIKey of methyl 3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate?
The InChIKey is BJKXZDQOCJJHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2O4/c1-19-13(18)8-6-10(11(17)7-8)9-4-2-3-5-12(9)20-14(15)16/h2-5,8,10,14H,6-7H2,1H3.
What are the key properties of methyl 3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate?
methyl 3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate has a molecular weight of 284.26 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(difluoromethoxy)phenyl]-4-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 50882878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).