methyl 3-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate

C17H16F2O6 — CID 71709260

IUPACmethyl 3-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
SMILESCOC(=O)CC(c1cccc(OC(F)F)c1)c1oc(C)cc(=O)c1O
InChIInChI=1S/C17H16F2O6/c1-9-6-13(20)15(22)16(24-9)12(8-14(21)23-2)10-4-3-5-11(7-10)25-17(18)19/h3-7,12,17,22H,8H2,1-2H3
InChIKeyYABGSCSQOCKGNA-UHFFFAOYSA-N
MW354.31 g/mol
LogP2.95
Rot. Bonds6

About methyl 3-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate

methyl 3-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate (PubChem CID 71709260) has the molecular formula C17H16F2O6 and a molecular weight of 354.31 g/mol. Its IUPAC name is methyl 3-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
PubChem CID71709260
Molecular FormulaC17H16F2O6
Molecular Weight354.31 g/mol
Exact Mass354.09
IUPAC Namemethyl 3-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
SMILESCOC(=O)CC(c1cccc(OC(F)F)c1)c1oc(C)cc(=O)c1O
InChIInChI=1S/C17H16F2O6/c1-9-6-13(20)15(22)16(24-9)12(8-14(21)23-2)10-4-3-5-11(7-10)25-17(18)19/h3-7,12,17,22H,8H2,1-2H3
InChIKeyYABGSCSQOCKGNA-UHFFFAOYSA-N
XLogP2.95
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate?
The IUPAC name of methyl 3-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate (CID 71709260) is methyl 3-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate.
What is the SMILES notation for methyl 3-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate?
The canonical SMILES for methyl 3-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate is COC(=O)CC(c1cccc(OC(F)F)c1)c1oc(C)cc(=O)c1O.
What is the InChIKey of methyl 3-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate?
The InChIKey is YABGSCSQOCKGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O6/c1-9-6-13(20)15(22)16(24-9)12(8-14(21)23-2)10-4-3-5-11(7-10)25-17(18)19/h3-7,12,17,22H,8H2,1-2H3.
What are the key properties of methyl 3-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate?
methyl 3-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate has a molecular weight of 354.31 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(difluoromethoxy)phenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate is sourced from PubChem (CID 71709260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).