methyl 2-fluoro-4-(oxan-2-yloxy)benzoate

C13H15FO4 — CID 167443714

IUPACmethyl 2-fluoro-4-(oxan-2-yloxy)benzoate
SMILESCOC(=O)c1ccc(OC2CCCCO2)cc1F
InChIInChI=1S/C13H15FO4/c1-16-13(15)10-6-5-9(8-11(10)14)18-12-4-2-3-7-17-12/h5-6,8,12H,2-4,7H2,1H3
InChIKeyBUDIKHPUWAIUPV-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.52
Rot. Bonds3

About methyl 2-fluoro-4-(oxan-2-yloxy)benzoate

methyl 2-fluoro-4-(oxan-2-yloxy)benzoate (PubChem CID 167443714) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is methyl 2-fluoro-4-(oxan-2-yloxy)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-(oxan-2-yloxy)benzoate
PubChem CID167443714
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Namemethyl 2-fluoro-4-(oxan-2-yloxy)benzoate
SMILESCOC(=O)c1ccc(OC2CCCCO2)cc1F
InChIInChI=1S/C13H15FO4/c1-16-13(15)10-6-5-9(8-11(10)14)18-12-4-2-3-7-17-12/h5-6,8,12H,2-4,7H2,1H3
InChIKeyBUDIKHPUWAIUPV-UHFFFAOYSA-N
XLogP2.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methane;methyl 6-(oxan-2-yloxy)naphthalene-2-carboxylate;6-(oxan-2-yloxy)naphthalene-2-carboxylic acid
CID 162250703
methyl 3,5-bis(oxan-2-yloxy)benzoate
CID 21305399
2-hydroxy-4-(oxan-2-yloxy)benzoic acid
CID 129079966
2-hydroxy-N-methoxy-N-methyl-4-(oxan-2-yloxy)benzamide
CID 129079902
methyl 2-methoxy-5-[[4-(oxan-2-yloxy)phenyl]methylselanylmethyl]benzoate
CID 58884248
oxan-2-yl 4-bromo-2-fluorobenzoate
CID 138115268
CID 66666881
CID 66666881
4-(oxan-2-yloxy)benzoic acid
CID 11183645
2-methoxy-5-(oxan-2-yloxy)phenol
CID 163802207
2-(3,4-dimethylphenoxy)oxane
CID 10987441
1-[2-(4-methylpiperazin-1-yl)-4-[(2R)-oxan-2-yl]oxyphenyl]ethanone
CID 129391965
(E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 10808037

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-(oxan-2-yloxy)benzoate?
The IUPAC name of methyl 2-fluoro-4-(oxan-2-yloxy)benzoate (CID 167443714) is methyl 2-fluoro-4-(oxan-2-yloxy)benzoate.
What is the SMILES notation for methyl 2-fluoro-4-(oxan-2-yloxy)benzoate?
The canonical SMILES for methyl 2-fluoro-4-(oxan-2-yloxy)benzoate is COC(=O)c1ccc(OC2CCCCO2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-(oxan-2-yloxy)benzoate?
The InChIKey is BUDIKHPUWAIUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c1-16-13(15)10-6-5-9(8-11(10)14)18-12-4-2-3-7-17-12/h5-6,8,12H,2-4,7H2,1H3.
What are the key properties of methyl 2-fluoro-4-(oxan-2-yloxy)benzoate?
methyl 2-fluoro-4-(oxan-2-yloxy)benzoate has a molecular weight of 254.26 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-(oxan-2-yloxy)benzoate is sourced from PubChem (CID 167443714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).