2-[2-[4-[2-fluoro-4-[2-(4-methylphenyl)ethyl]phenyl]-3-methylphenyl]ethyl]propane-1,3-diol

C27H31FO2 — CID 130320969

IUPAC2-[2-[4-[2-fluoro-4-[2-(4-methylphenyl)ethyl]phenyl]-3-methylphenyl]ethyl]propane-1,3-diol
SMILESCc1ccc(CCc2ccc(-c3ccc(CCC(CO)CO)cc3C)c(F)c2)cc1
InChIInChI=1S/C27H31FO2/c1-19-3-5-21(6-4-19)7-8-23-12-14-26(27(28)16-23)25-13-11-22(15-20(25)2)9-10-24(17-29)18-30/h3-6,11-16,24,29-30H,7-10,17-18H2,1-2H3
InChIKeyYJGFPXHOTLLNFL-UHFFFAOYSA-N
MW406.54 g/mol
LogP5.43
Rot. Bonds9

About 2-[2-[4-[2-fluoro-4-[2-(4-methylphenyl)ethyl]phenyl]-3-methylphenyl]ethyl]propane-1,3-diol

2-[2-[4-[2-fluoro-4-[2-(4-methylphenyl)ethyl]phenyl]-3-methylphenyl]ethyl]propane-1,3-diol (PubChem CID 130320969) has the molecular formula C27H31FO2 and a molecular weight of 406.54 g/mol. Its IUPAC name is 2-[2-[4-[2-fluoro-4-[2-(4-methylphenyl)ethyl]phenyl]-3-methylphenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[2-[4-[2-fluoro-4-[2-(4-methylphenyl)ethyl]phenyl]-3-methylphenyl]ethyl]propane-1,3-diol
PubChem CID130320969
Molecular FormulaC27H31FO2
Molecular Weight406.54 g/mol
Exact Mass406.23
IUPAC Name2-[2-[4-[2-fluoro-4-[2-(4-methylphenyl)ethyl]phenyl]-3-methylphenyl]ethyl]propane-1,3-diol
SMILESCc1ccc(CCc2ccc(-c3ccc(CCC(CO)CO)cc3C)c(F)c2)cc1
InChIInChI=1S/C27H31FO2/c1-19-3-5-21(6-4-19)7-8-23-12-14-26(27(28)16-23)25-13-11-22(15-20(25)2)9-10-24(17-29)18-30/h3-6,11-16,24,29-30H,7-10,17-18H2,1-2H3
InChIKeyYJGFPXHOTLLNFL-UHFFFAOYSA-N
XLogP5.43
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.54
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol
CID 130315848
2-[3-[3-ethyl-4-(2-fluoro-4-methylphenyl)phenyl]propyl]propane-1,3-diol
CID 118462992
2-[2-[3-fluoro-4-(4-methylcyclohepta-1,3,6-trien-1-yl)phenyl]ethyl]propane-1,3-diol
CID 130320887
[4-[2-[4-[2-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]ethyl]phenyl] 2-methylprop-2-enoate
CID 135252213
2-[2-[4-(2-fluorophenyl)phenyl]ethyl]propane-1,3-diol
CID 145126379
[5-[4-hydroxy-3-(hydroxymethyl)butyl]-2-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl prop-2-enoate
CID 145122789
2-[2-[4-[4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate
CID 145122174
2-[2-[3-ethyl-4-(2-fluorophenyl)phenyl]ethyl]propane-1,3-diol;2-[3-[3-ethyl-4-(2-fluorophenyl)phenyl]propyl]propane-1,3-diol
CID 145126384
N-[[4-(2,4-dimethylphenyl)-3-fluorophenyl]methyl]ethanamine
CID 81446751
1-[4-(2,4-dimethylphenyl)-3-fluorophenyl]-N-methylmethanamine
CID 81446952
butane;(2S)-2-[4-[2-[3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]oxyphenyl]phenyl]ethyl]phenoxy]propan-1-ol
CID 90725118
2-[4-(2-fluoro-4-propylphenyl)phenyl]ethanol
CID 134432733

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-fluoro-4-[2-(4-methylphenyl)ethyl]phenyl]-3-methylphenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-[2-[4-[2-fluoro-4-[2-(4-methylphenyl)ethyl]phenyl]-3-methylphenyl]ethyl]propane-1,3-diol (CID 130320969) is 2-[2-[4-[2-fluoro-4-[2-(4-methylphenyl)ethyl]phenyl]-3-methylphenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-[2-[4-[2-fluoro-4-[2-(4-methylphenyl)ethyl]phenyl]-3-methylphenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-[2-[4-[2-fluoro-4-[2-(4-methylphenyl)ethyl]phenyl]-3-methylphenyl]ethyl]propane-1,3-diol is Cc1ccc(CCc2ccc(-c3ccc(CCC(CO)CO)cc3C)c(F)c2)cc1.
What is the InChIKey of 2-[2-[4-[2-fluoro-4-[2-(4-methylphenyl)ethyl]phenyl]-3-methylphenyl]ethyl]propane-1,3-diol?
The InChIKey is YJGFPXHOTLLNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FO2/c1-19-3-5-21(6-4-19)7-8-23-12-14-26(27(28)16-23)25-13-11-22(15-20(25)2)9-10-24(17-29)18-30/h3-6,11-16,24,29-30H,7-10,17-18H2,1-2H3.
What are the key properties of 2-[2-[4-[2-fluoro-4-[2-(4-methylphenyl)ethyl]phenyl]-3-methylphenyl]ethyl]propane-1,3-diol?
2-[2-[4-[2-fluoro-4-[2-(4-methylphenyl)ethyl]phenyl]-3-methylphenyl]ethyl]propane-1,3-diol has a molecular weight of 406.54 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-fluoro-4-[2-(4-methylphenyl)ethyl]phenyl]-3-methylphenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 130320969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).