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

C39H48F2O4 — CID 145126384

IUPAC2-[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
SMILESCCc1cc(CCC(CO)CO)ccc1-c1ccccc1F.CCc1cc(CCCC(CO)CO)ccc1-c1ccccc1F
InChIInChI=1S/C20H25FO2.C19H23FO2/c1-2-17-12-15(6-5-7-16(13-22)14-23)10-11-18(17)19-8-3-4-9-20(19)21;1-2-16-11-14(7-8-15(12-21)13-22)9-10-17(16)18-5-3-4-6-19(18)20/h3-4,8-12,16,22-23H,2,5-7,13-14H2,1H3;3-6,9-11,15,21-22H,2,7-8,12-13H2,1H3
InChIKeyUVHHASWULWESSX-UHFFFAOYSA-N
MW618.81 g/mol
LogP7.57
Rot. Bonds15

About 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

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 (PubChem CID 145126384) has the molecular formula C39H48F2O4 and a molecular weight of 618.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID145126384
Molecular FormulaC39H48F2O4
Molecular Weight618.81 g/mol
Exact Mass618.35
IUPAC Name2-[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
SMILESCCc1cc(CCC(CO)CO)ccc1-c1ccccc1F.CCc1cc(CCCC(CO)CO)ccc1-c1ccccc1F
InChIInChI=1S/C20H25FO2.C19H23FO2/c1-2-17-12-15(6-5-7-16(13-22)14-23)10-11-18(17)19-8-3-4-9-20(19)21;1-2-16-11-14(7-8-15(12-21)13-22)9-10-17(16)18-5-3-4-6-19(18)20/h3-4,8-12,16,22-23H,2,5-7,13-14H2,1H3;3-6,9-11,15,21-22H,2,7-8,12-13H2,1H3
InChIKeyUVHHASWULWESSX-UHFFFAOYSA-N
XLogP7.57
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.81
LogP ≤ 57.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[3-ethyl-4-(2-fluoro-4-methylphenyl)phenyl]propyl]propane-1,3-diol
CID 118462992
2-[2-[4-(2-fluorophenyl)phenyl]ethyl]propane-1,3-diol
CID 145126379
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
2-[2-[4-[2-fluoro-4-[2-(4-methylphenyl)ethyl]phenyl]-3-methylphenyl]ethyl]propane-1,3-diol
CID 130320969
3-[4-[2-[4-[2-ethyl-4-[6-hydroxy-5-(hydroxymethyl)hexyl]phenyl]-3-methylphenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate
CID 145006977
1-fluoro-2-(2-propylphenyl)benzene
CID 154059621
5-[3-ethyl-4-[2-ethyl-4-[2-(4-pentylphenyl)ethyl]phenyl]phenyl]pentan-1-ol
CID 118150631
2-(4-butylphenyl)-4-fluoro-1-(2-fluorophenyl)benzene
CID 67866294
2-ethyl-1-phenyl-4-propylbenzene
CID 123533420
[3-fluoro-4-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118699959
2-[3-ethyl-4-[2-ethyl-4-[2-(4-propylphenyl)ethyl]phenyl]phenyl]ethanol
CID 118150619

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(CCC(CO)CO)ccc1-c1ccccc1F.CCc1cc(CCCC(CO)CO)ccc1-c1ccccc1F.
What is the InChIKey of 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?
The InChIKey is UVHHASWULWESSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FO2.C19H23FO2/c1-2-17-12-15(6-5-7-16(13-22)14-23)10-11-18(17)19-8-3-4-9-20(19)21;1-2-16-11-14(7-8-15(12-21)13-22)9-10-17(16)18-5-3-4-6-19(18)20/h3-4,8-12,16,22-23H,2,5-7,13-14H2,1H3;3-6,9-11,15,21-22H,2,7-8,12-13H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 618.81 g/mol, XLogP of 7.57, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145126384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).