6-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-3,3-difluoro-2-(hydroxymethyl)oxan-4-ol

C22H26F2O4 — CID 146250110

IUPAC6-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-3,3-difluoro-2-(hydroxymethyl)oxan-4-ol
SMILESCCc1ccc(Cc2cc(C3CC(O)C(F)(F)C(CO)O3)c(O)cc2C)cc1
InChIInChI=1S/C22H26F2O4/c1-3-14-4-6-15(7-5-14)9-16-10-17(18(26)8-13(16)2)19-11-20(27)22(23,24)21(12-25)28-19/h4-8,10,19-21,25-27H,3,9,11-12H2,1-2H3
InChIKeyDLTVOKOLBDQLCZ-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.67
Rot. Bonds5

About 6-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-3,3-difluoro-2-(hydroxymethyl)oxan-4-ol

6-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-3,3-difluoro-2-(hydroxymethyl)oxan-4-ol (PubChem CID 146250110) has the molecular formula C22H26F2O4 and a molecular weight of 392.44 g/mol. Its IUPAC name is 6-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-3,3-difluoro-2-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name6-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-3,3-difluoro-2-(hydroxymethyl)oxan-4-ol
PubChem CID146250110
Molecular FormulaC22H26F2O4
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name6-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-3,3-difluoro-2-(hydroxymethyl)oxan-4-ol
SMILESCCc1ccc(Cc2cc(C3CC(O)C(F)(F)C(CO)O3)c(O)cc2C)cc1
InChIInChI=1S/C22H26F2O4/c1-3-14-4-6-15(7-5-14)9-16-10-17(18(26)8-13(16)2)19-11-20(27)22(23,24)21(12-25)28-19/h4-8,10,19-21,25-27H,3,9,11-12H2,1-2H3
InChIKeyDLTVOKOLBDQLCZ-UHFFFAOYSA-N
XLogP3.67
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R,4R,6R)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-hydroxy-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 146246666
4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-ethylphenyl)methyl]-5-methylbenzonitrile
CID 166735989
(2S,3R,4R,6R)-5,5-difluoro-2-[2-hydroxy-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 146249892
1-[2-[4-[[5-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2-methylphenyl]methyl]phenyl]ethyl]-3-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]urea
CID 71156849
2-(hydroxymethyl)-6-[2-hydroxy-4-methyl-5-[(4-methylphenyl)methyl]phenyl]thian-4-ol
CID 143692432
(2R,3R,4R,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 57412884
(2S,3R,4R,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 57412797
2-[5-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-2-hydroxy-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 146358751
2-[(4-ethylphenyl)methyl]-6-hydroxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 77424379
2-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol
CID 155031705
3,3-difluoro-2-(hydroxymethyl)-6-methyloxan-4-ol
CID 142172439
(2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122524640

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-3,3-difluoro-2-(hydroxymethyl)oxan-4-ol?
The IUPAC name of 6-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-3,3-difluoro-2-(hydroxymethyl)oxan-4-ol (CID 146250110) is 6-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-3,3-difluoro-2-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for 6-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-3,3-difluoro-2-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for 6-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-3,3-difluoro-2-(hydroxymethyl)oxan-4-ol is CCc1ccc(Cc2cc(C3CC(O)C(F)(F)C(CO)O3)c(O)cc2C)cc1.
What is the InChIKey of 6-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-3,3-difluoro-2-(hydroxymethyl)oxan-4-ol?
The InChIKey is DLTVOKOLBDQLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2O4/c1-3-14-4-6-15(7-5-14)9-16-10-17(18(26)8-13(16)2)19-11-20(27)22(23,24)21(12-25)28-19/h4-8,10,19-21,25-27H,3,9,11-12H2,1-2H3.
What are the key properties of 6-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-3,3-difluoro-2-(hydroxymethyl)oxan-4-ol?
6-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-3,3-difluoro-2-(hydroxymethyl)oxan-4-ol has a molecular weight of 392.44 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(4-ethylphenyl)methyl]-2-hydroxy-4-methylphenyl]-3,3-difluoro-2-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 146250110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).