2-[3-[(4-ethyl-3-fluorophenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol

C22H27FO3 — CID 143209493

IUPAC2-[3-[(4-ethyl-3-fluorophenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESCCc1ccc(Cc2cc(C3CC(O)CC(CO)O3)ccc2C)cc1F
InChIInChI=1S/C22H27FO3/c1-3-16-7-5-15(9-21(16)23)8-18-10-17(6-4-14(18)2)22-12-19(25)11-20(13-24)26-22/h4-7,9-10,19-20,22,24-25H,3,8,11-13H2,1-2H3
InChIKeyDIHPATADIRCXJU-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.86
Rot. Bonds5

About 2-[3-[(4-ethyl-3-fluorophenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol

2-[3-[(4-ethyl-3-fluorophenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 143209493) has the molecular formula C22H27FO3 and a molecular weight of 358.45 g/mol. Its IUPAC name is 2-[3-[(4-ethyl-3-fluorophenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name2-[3-[(4-ethyl-3-fluorophenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
PubChem CID143209493
Molecular FormulaC22H27FO3
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name2-[3-[(4-ethyl-3-fluorophenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESCCc1ccc(Cc2cc(C3CC(O)CC(CO)O3)ccc2C)cc1F
InChIInChI=1S/C22H27FO3/c1-3-16-7-5-15(9-21(16)23)8-18-10-17(6-4-14(18)2)22-12-19(25)11-20(13-24)26-22/h4-7,9-10,19-20,22,24-25H,3,8,11-13H2,1-2H3
InChIKeyDIHPATADIRCXJU-UHFFFAOYSA-N
XLogP3.86
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol;ethane;methoxymethane
CID 144801640
2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 77424217
(2R,4R,6S)-2-[4-cyclopropyl-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143726154
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
2-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 123569394
(2R,4R,6S)-2-[4-cyclopropyl-3-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 143726330
2-[3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 143739479
[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] methyl carbonate
CID 143928485
2-[(4-ethylphenyl)methyl]-6-hydroxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 77424379
(2R,6S)-2-[4-chloro-3-[(2,3-difluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143726229
4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(3-hydroxypropyl)phenyl]methyl]benzonitrile
CID 143726224

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-ethyl-3-fluorophenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of 2-[3-[(4-ethyl-3-fluorophenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol (CID 143209493) is 2-[3-[(4-ethyl-3-fluorophenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for 2-[3-[(4-ethyl-3-fluorophenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for 2-[3-[(4-ethyl-3-fluorophenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol is CCc1ccc(Cc2cc(C3CC(O)CC(CO)O3)ccc2C)cc1F.
What is the InChIKey of 2-[3-[(4-ethyl-3-fluorophenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is DIHPATADIRCXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO3/c1-3-16-7-5-15(9-21(16)23)8-18-10-17(6-4-14(18)2)22-12-19(25)11-20(13-24)26-22/h4-7,9-10,19-20,22,24-25H,3,8,11-13H2,1-2H3.
What are the key properties of 2-[3-[(4-ethyl-3-fluorophenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol?
2-[3-[(4-ethyl-3-fluorophenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 358.45 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-ethyl-3-fluorophenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 143209493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).