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

C21H27FO2 — CID 118462992

IUPAC2-[3-[3-ethyl-4-(2-fluoro-4-methylphenyl)phenyl]propyl]propane-1,3-diol
SMILESCCc1cc(CCCC(CO)CO)ccc1-c1ccc(C)cc1F
InChIInChI=1S/C21H27FO2/c1-3-18-12-16(5-4-6-17(13-23)14-24)8-10-19(18)20-9-7-15(2)11-21(20)22/h7-12,17,23-24H,3-6,13-14H2,1-2H3
InChIKeyXIMREINTCMVJNA-UHFFFAOYSA-N
MW330.44 g/mol
LogP4.29
Rot. Bonds8

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

2-[3-[3-ethyl-4-(2-fluoro-4-methylphenyl)phenyl]propyl]propane-1,3-diol (PubChem CID 118462992) has the molecular formula C21H27FO2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 2-[3-[3-ethyl-4-(2-fluoro-4-methylphenyl)phenyl]propyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[3-[3-ethyl-4-(2-fluoro-4-methylphenyl)phenyl]propyl]propane-1,3-diol
PubChem CID118462992
Molecular FormulaC21H27FO2
Molecular Weight330.44 g/mol
Exact Mass330.20
IUPAC Name2-[3-[3-ethyl-4-(2-fluoro-4-methylphenyl)phenyl]propyl]propane-1,3-diol
SMILESCCc1cc(CCCC(CO)CO)ccc1-c1ccc(C)cc1F
InChIInChI=1S/C21H27FO2/c1-3-18-12-16(5-4-6-17(13-23)14-24)8-10-19(18)20-9-7-15(2)11-21(20)22/h7-12,17,23-24H,3-6,13-14H2,1-2H3
InChIKeyXIMREINTCMVJNA-UHFFFAOYSA-N
XLogP4.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-[2-[4-[2-fluoro-4-[2-(4-methylphenyl)ethyl]phenyl]-3-methylphenyl]ethyl]propane-1,3-diol
CID 130320969
2-[2-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3-ethylphenyl]ethyl]propane-1,3-diol
CID 90245102
[4-[2-[4-[2-ethyl-4-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]ethyl]phenyl] 2-methylprop-2-enoate
CID 135252213
3-[3-ethyl-4-[3-ethyl-4-(4-methylphenyl)phenyl]phenyl]propan-1-ol
CID 118150545
3-[4-[2-[4-[2-ethyl-4-[6-hydroxy-5-(hydroxymethyl)hexyl]phenyl]-3-methylphenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate
CID 145006977
2-[2-(2-fluoro-4-methylphenyl)-5-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134200385
2-fluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-methylbenzene
CID 174355858
1-(4-ethylphenyl)-2-fluoro-4-(2-fluoro-4-methylphenyl)benzene
CID 169027138
[3-fluoro-4-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118699959
3-[4-[2-[4-[2-ethyl-4-(3-hydroxypropyl)phenyl]-3-fluorophenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate
CID 118699996
2-(aminomethyl)-4-(2-fluoro-4-methylphenyl)butan-1-ol
CID 83925713

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-ethyl-4-(2-fluoro-4-methylphenyl)phenyl]propyl]propane-1,3-diol?
The IUPAC name of 2-[3-[3-ethyl-4-(2-fluoro-4-methylphenyl)phenyl]propyl]propane-1,3-diol (CID 118462992) is 2-[3-[3-ethyl-4-(2-fluoro-4-methylphenyl)phenyl]propyl]propane-1,3-diol.
What is the SMILES notation for 2-[3-[3-ethyl-4-(2-fluoro-4-methylphenyl)phenyl]propyl]propane-1,3-diol?
The canonical SMILES for 2-[3-[3-ethyl-4-(2-fluoro-4-methylphenyl)phenyl]propyl]propane-1,3-diol is CCc1cc(CCCC(CO)CO)ccc1-c1ccc(C)cc1F.
What is the InChIKey of 2-[3-[3-ethyl-4-(2-fluoro-4-methylphenyl)phenyl]propyl]propane-1,3-diol?
The InChIKey is XIMREINTCMVJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FO2/c1-3-18-12-16(5-4-6-17(13-23)14-24)8-10-19(18)20-9-7-15(2)11-21(20)22/h7-12,17,23-24H,3-6,13-14H2,1-2H3.
What are the key properties of 2-[3-[3-ethyl-4-(2-fluoro-4-methylphenyl)phenyl]propyl]propane-1,3-diol?
2-[3-[3-ethyl-4-(2-fluoro-4-methylphenyl)phenyl]propyl]propane-1,3-diol has a molecular weight of 330.44 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-ethyl-4-(2-fluoro-4-methylphenyl)phenyl]propyl]propane-1,3-diol is sourced from PubChem (CID 118462992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).