methyl 4-(2,5-difluoro-3-methoxyphenyl)oxane-4-carboxylate

C14H16F2O4 — CID 11403422

IUPACmethyl 4-(2,5-difluoro-3-methoxyphenyl)oxane-4-carboxylate
SMILESCOC(=O)C1(c2cc(F)cc(OC)c2F)CCOCC1
InChIInChI=1S/C14H16F2O4/c1-18-11-8-9(15)7-10(12(11)16)14(13(17)19-2)3-5-20-6-4-14/h7-8H,3-6H2,1-2H3
InChIKeyDVGMXFZOOFINNF-UHFFFAOYSA-N
MW286.27 g/mol
LogP2.19
Rot. Bonds3

About methyl 4-(2,5-difluoro-3-methoxyphenyl)oxane-4-carboxylate

methyl 4-(2,5-difluoro-3-methoxyphenyl)oxane-4-carboxylate (PubChem CID 11403422) has the molecular formula C14H16F2O4 and a molecular weight of 286.27 g/mol. Its IUPAC name is methyl 4-(2,5-difluoro-3-methoxyphenyl)oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,5-difluoro-3-methoxyphenyl)oxane-4-carboxylate
PubChem CID11403422
Molecular FormulaC14H16F2O4
Molecular Weight286.27 g/mol
Exact Mass286.10
IUPAC Namemethyl 4-(2,5-difluoro-3-methoxyphenyl)oxane-4-carboxylate
SMILESCOC(=O)C1(c2cc(F)cc(OC)c2F)CCOCC1
InChIInChI=1S/C14H16F2O4/c1-18-11-8-9(15)7-10(12(11)16)14(13(17)19-2)3-5-20-6-4-14/h7-8H,3-6H2,1-2H3
InChIKeyDVGMXFZOOFINNF-UHFFFAOYSA-N
XLogP2.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-difluoro-3-methoxyphenyl)oxane-4-carboxylate?
The IUPAC name of methyl 4-(2,5-difluoro-3-methoxyphenyl)oxane-4-carboxylate (CID 11403422) is methyl 4-(2,5-difluoro-3-methoxyphenyl)oxane-4-carboxylate.
What is the SMILES notation for methyl 4-(2,5-difluoro-3-methoxyphenyl)oxane-4-carboxylate?
The canonical SMILES for methyl 4-(2,5-difluoro-3-methoxyphenyl)oxane-4-carboxylate is COC(=O)C1(c2cc(F)cc(OC)c2F)CCOCC1.
What is the InChIKey of methyl 4-(2,5-difluoro-3-methoxyphenyl)oxane-4-carboxylate?
The InChIKey is DVGMXFZOOFINNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O4/c1-18-11-8-9(15)7-10(12(11)16)14(13(17)19-2)3-5-20-6-4-14/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 4-(2,5-difluoro-3-methoxyphenyl)oxane-4-carboxylate?
methyl 4-(2,5-difluoro-3-methoxyphenyl)oxane-4-carboxylate has a molecular weight of 286.27 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-difluoro-3-methoxyphenyl)oxane-4-carboxylate is sourced from PubChem (CID 11403422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).