methyl 3-[4-(difluoromethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate

C17H18F6O5 — CID 175539928

IUPACmethyl 3-[4-(difluoromethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
SMILESCOC(=O)C1OC(C)(C(F)(F)F)C(C)C1c1ccc(OC(F)F)c(F)c1OC
InChIInChI=1S/C17H18F6O5/c1-7-10(13(14(24)26-4)28-16(7,2)17(21,22)23)8-5-6-9(27-15(19)20)11(18)12(8)25-3/h5-7,10,13,15H,1-4H3
InChIKeyOJRBCVCKMUCBSY-UHFFFAOYSA-N
MW416.31 g/mol
LogP4.05
Rot. Bonds5

About methyl 3-[4-(difluoromethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate

methyl 3-[4-(difluoromethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate (PubChem CID 175539928) has the molecular formula C17H18F6O5 and a molecular weight of 416.31 g/mol. Its IUPAC name is methyl 3-[4-(difluoromethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(difluoromethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
PubChem CID175539928
Molecular FormulaC17H18F6O5
Molecular Weight416.31 g/mol
Exact Mass416.11
IUPAC Namemethyl 3-[4-(difluoromethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
SMILESCOC(=O)C1OC(C)(C(F)(F)F)C(C)C1c1ccc(OC(F)F)c(F)c1OC
InChIInChI=1S/C17H18F6O5/c1-7-10(13(14(24)26-4)28-16(7,2)17(21,22)23)8-5-6-9(27-15(19)20)11(18)12(8)25-3/h5-7,10,13,15H,1-4H3
InChIKeyOJRBCVCKMUCBSY-UHFFFAOYSA-N
XLogP4.05
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 175556550
(2R,3S,4S,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160437
(2R,3S,4S,5R)-3-[2-[deuterio(difluoro)methoxy]-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 178075896
(2R,3S,4S,5R)-3-(3-fluoro-2,4-dimethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile
CID 176905081
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]pyrimidin-5-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166583806
(2R,3S,4S,5R)-N-(2-aminopyrimidin-5-yl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 170959238
methyl (2R)-3-(3,4-difluoro-2-hydroxy-5-iodophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 175542270
methyl (2S,3S,4S,5R)-3-(5-chloro-3,4-difluoro-2-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 159086042
(2R)-3-(3-fluoro-4-hydroxy-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-ol
CID 175539899
3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-N-pyridazin-4-yl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 172713074
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[(1S)-1-(1H-pyrazol-5-yl)ethyl]-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166161025
(2R,3R,4S,5S)-N-(3-carbamoylphenyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 156535680

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(difluoromethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate?
The IUPAC name of methyl 3-[4-(difluoromethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate (CID 175539928) is methyl 3-[4-(difluoromethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(difluoromethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate?
The canonical SMILES for methyl 3-[4-(difluoromethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate is COC(=O)C1OC(C)(C(F)(F)F)C(C)C1c1ccc(OC(F)F)c(F)c1OC.
What is the InChIKey of methyl 3-[4-(difluoromethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate?
The InChIKey is OJRBCVCKMUCBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6O5/c1-7-10(13(14(24)26-4)28-16(7,2)17(21,22)23)8-5-6-9(27-15(19)20)11(18)12(8)25-3/h5-7,10,13,15H,1-4H3.
What are the key properties of methyl 3-[4-(difluoromethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate?
methyl 3-[4-(difluoromethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate has a molecular weight of 416.31 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(difluoromethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate is sourced from PubChem (CID 175539928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).