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

C20H16F2O7 — CID 71754673

IUPAC2-[[3-(difluoromethoxy)phenyl]-(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]-3-hydroxy-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(C(c2cccc(OC(F)F)c2)c2oc(C)cc(=O)c2O)o1
InChIInChI=1S/C20H16F2O7/c1-9-6-13(23)16(25)18(27-9)15(19-17(26)14(24)7-10(2)28-19)11-4-3-5-12(8-11)29-20(21)22/h3-8,15,20,25-26H,1-2H3
InChIKeyABLKXRHWONATQD-UHFFFAOYSA-N
MW406.34 g/mol
LogP3.40
Rot. Bonds5

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

2-[[3-(difluoromethoxy)phenyl]-(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]-3-hydroxy-6-methylpyran-4-one (PubChem CID 71754673) has the molecular formula C20H16F2O7 and a molecular weight of 406.34 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)phenyl]-(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]-3-hydroxy-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)phenyl]-(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]-3-hydroxy-6-methylpyran-4-one
PubChem CID71754673
Molecular FormulaC20H16F2O7
Molecular Weight406.34 g/mol
Exact Mass406.09
IUPAC Name2-[[3-(difluoromethoxy)phenyl]-(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]-3-hydroxy-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(C(c2cccc(OC(F)F)c2)c2oc(C)cc(=O)c2O)o1
InChIInChI=1S/C20H16F2O7/c1-9-6-13(23)16(25)18(27-9)15(19-17(26)14(24)7-10(2)28-19)11-4-3-5-12(8-11)29-20(21)22/h3-8,15,20,25-26H,1-2H3
InChIKeyABLKXRHWONATQD-UHFFFAOYSA-N
XLogP3.40
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[3-(difluoromethoxy)phenyl]-(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]-3-hydroxy-6-methylpyran-4-one with MolForge

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Related Compounds

methyl 3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 71709916
methyl (3S)-3-[3-(difluoromethoxy)phenyl]-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 97266957
ethyl 2-[3-(difluoromethoxy)phenyl]-2-hydroxyacetate
CID 117367197
(2S)-2-[3-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170914332
2-bromo-2-[3-(difluoromethoxy)phenyl]acetic acid
CID 129188057
1-[3-(difluoromethoxy)phenyl]propan-1-ol
CID 115787675
3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-propan-2-yloxyphenyl)propanamide
CID 91637762
(2S)-2-amino-2-[3-(difluoromethoxy)phenyl]acetic acid
CID 66512368
ethyl (3R)-3-amino-3-[3-(difluoromethoxy)phenyl]propanoate
CID 171206155
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylfuran-3-carboxamide
CID 42961734
4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(3-hydroxyphenyl)methyl]-6-methylpyran-2-one
CID 54677203
3-hydroxy-6-methyl-2-[3-morpholin-4-yl-3-oxo-1-[3-(pyridin-2-ylmethoxy)phenyl]propyl]pyran-4-one
CID 75489267

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)phenyl]-(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]-3-hydroxy-6-methylpyran-4-one?
The IUPAC name of 2-[[3-(difluoromethoxy)phenyl]-(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]-3-hydroxy-6-methylpyran-4-one (CID 71754673) is 2-[[3-(difluoromethoxy)phenyl]-(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]-3-hydroxy-6-methylpyran-4-one.
What is the SMILES notation for 2-[[3-(difluoromethoxy)phenyl]-(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]-3-hydroxy-6-methylpyran-4-one?
The canonical SMILES for 2-[[3-(difluoromethoxy)phenyl]-(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]-3-hydroxy-6-methylpyran-4-one is Cc1cc(=O)c(O)c(C(c2cccc(OC(F)F)c2)c2oc(C)cc(=O)c2O)o1.
What is the InChIKey of 2-[[3-(difluoromethoxy)phenyl]-(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]-3-hydroxy-6-methylpyran-4-one?
The InChIKey is ABLKXRHWONATQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2O7/c1-9-6-13(23)16(25)18(27-9)15(19-17(26)14(24)7-10(2)28-19)11-4-3-5-12(8-11)29-20(21)22/h3-8,15,20,25-26H,1-2H3.
What are the key properties of 2-[[3-(difluoromethoxy)phenyl]-(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]-3-hydroxy-6-methylpyran-4-one?
2-[[3-(difluoromethoxy)phenyl]-(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]-3-hydroxy-6-methylpyran-4-one has a molecular weight of 406.34 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)phenyl]-(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]-3-hydroxy-6-methylpyran-4-one is sourced from PubChem (CID 71754673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).