4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one

C24H26F2O4 — CID 42622980

IUPAC4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one
SMILESCCc1cc(-c2ccc(F)c(F)c2)ccc1C1=C(O)C(C)(C)OC(C)(COC)C1=O
InChIInChI=1S/C24H26F2O4/c1-6-14-11-15(16-8-10-18(25)19(26)12-16)7-9-17(14)20-21(27)23(2,3)30-24(4,13-29-5)22(20)28/h7-12,27H,6,13H2,1-5H3
InChIKeySUCVGHVWRSYBRM-UHFFFAOYSA-N
MW416.46 g/mol
LogP5.25
Rot. Bonds5

About 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one

4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one (PubChem CID 42622980) has the molecular formula C24H26F2O4 and a molecular weight of 416.46 g/mol. Its IUPAC name is 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one.

Molecular Properties

Compound Name4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one
PubChem CID42622980
Molecular FormulaC24H26F2O4
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one
SMILESCCc1cc(-c2ccc(F)c(F)c2)ccc1C1=C(O)C(C)(C)OC(C)(COC)C1=O
InChIInChI=1S/C24H26F2O4/c1-6-14-11-15(16-8-10-18(25)19(26)12-16)7-9-17(14)20-21(27)23(2,3)30-24(4,13-29-5)22(20)28/h7-12,27H,6,13H2,1-5H3
InChIKeySUCVGHVWRSYBRM-UHFFFAOYSA-N
XLogP5.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.46
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one?
The IUPAC name of 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one (CID 42622980) is 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one.
What is the SMILES notation for 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one?
The canonical SMILES for 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one is CCc1cc(-c2ccc(F)c(F)c2)ccc1C1=C(O)C(C)(C)OC(C)(COC)C1=O.
What is the InChIKey of 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one?
The InChIKey is SUCVGHVWRSYBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2O4/c1-6-14-11-15(16-8-10-18(25)19(26)12-16)7-9-17(14)20-21(27)23(2,3)30-24(4,13-29-5)22(20)28/h7-12,27H,6,13H2,1-5H3.
What are the key properties of 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one?
4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one has a molecular weight of 416.46 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-difluorophenyl)-2-ethylphenyl]-5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one is sourced from PubChem (CID 42622980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).