4-[[3-[2-(4-fluorophenyl)-1-hydroxyethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenol

C23H23FO3 — CID 174553748

IUPAC4-[[3-[2-(4-fluorophenyl)-1-hydroxyethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenol
SMILESCc1cc(O)cc(C)c1Cc1ccc(O)c(C(O)Cc2ccc(F)cc2)c1
InChIInChI=1S/C23H23FO3/c1-14-9-19(25)10-15(2)20(14)11-17-5-8-22(26)21(12-17)23(27)13-16-3-6-18(24)7-4-16/h3-10,12,23,25-27H,11,13H2,1-2H3
InChIKeyNCRFGNKDYLEVSM-UHFFFAOYSA-N
MW366.43 g/mol
LogP4.72
Rot. Bonds5

About 4-[[3-[2-(4-fluorophenyl)-1-hydroxyethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenol

4-[[3-[2-(4-fluorophenyl)-1-hydroxyethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenol (PubChem CID 174553748) has the molecular formula C23H23FO3 and a molecular weight of 366.43 g/mol. Its IUPAC name is 4-[[3-[2-(4-fluorophenyl)-1-hydroxyethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenol.

Molecular Properties

Compound Name4-[[3-[2-(4-fluorophenyl)-1-hydroxyethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenol
PubChem CID174553748
Molecular FormulaC23H23FO3
Molecular Weight366.43 g/mol
Exact Mass366.16
IUPAC Name4-[[3-[2-(4-fluorophenyl)-1-hydroxyethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenol
SMILESCc1cc(O)cc(C)c1Cc1ccc(O)c(C(O)Cc2ccc(F)cc2)c1
InChIInChI=1S/C23H23FO3/c1-14-9-19(25)10-15(2)20(14)11-17-5-8-22(26)21(12-17)23(27)13-16-3-6-18(24)7-4-16/h3-10,12,23,25-27H,11,13H2,1-2H3
InChIKeyNCRFGNKDYLEVSM-UHFFFAOYSA-N
XLogP4.72
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(4-fluorophenyl)-1-hydroxyethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenol?
The IUPAC name of 4-[[3-[2-(4-fluorophenyl)-1-hydroxyethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenol (CID 174553748) is 4-[[3-[2-(4-fluorophenyl)-1-hydroxyethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenol.
What is the SMILES notation for 4-[[3-[2-(4-fluorophenyl)-1-hydroxyethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenol?
The canonical SMILES for 4-[[3-[2-(4-fluorophenyl)-1-hydroxyethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenol is Cc1cc(O)cc(C)c1Cc1ccc(O)c(C(O)Cc2ccc(F)cc2)c1.
What is the InChIKey of 4-[[3-[2-(4-fluorophenyl)-1-hydroxyethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenol?
The InChIKey is NCRFGNKDYLEVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FO3/c1-14-9-19(25)10-15(2)20(14)11-17-5-8-22(26)21(12-17)23(27)13-16-3-6-18(24)7-4-16/h3-10,12,23,25-27H,11,13H2,1-2H3.
What are the key properties of 4-[[3-[2-(4-fluorophenyl)-1-hydroxyethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenol?
4-[[3-[2-(4-fluorophenyl)-1-hydroxyethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenol has a molecular weight of 366.43 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(4-fluorophenyl)-1-hydroxyethyl]-4-hydroxyphenyl]methyl]-3,5-dimethylphenol is sourced from PubChem (CID 174553748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).