2-[2-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3-ethylphenyl]ethyl]propane-1,3-diol

C29H41FO2 — CID 90245102

IUPAC2-[2-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3-ethylphenyl]ethyl]propane-1,3-diol
SMILESCCCCC1CCC(c2ccc(-c3ccc(CCC(CO)CO)cc3CC)c(F)c2)CC1
InChIInChI=1S/C29H41FO2/c1-3-5-6-21-9-12-25(13-10-21)26-14-16-28(29(30)18-26)27-15-11-22(17-24(27)4-2)7-8-23(19-31)20-32/h11,14-18,21,23,25,31-32H,3-10,12-13,19-20H2,1-2H3
InChIKeyJYGVQPREUYNTRR-UHFFFAOYSA-N
MW440.64 g/mol
LogP7.05
Rot. Bonds11

About 2-[2-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3-ethylphenyl]ethyl]propane-1,3-diol

2-[2-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3-ethylphenyl]ethyl]propane-1,3-diol (PubChem CID 90245102) has the molecular formula C29H41FO2 and a molecular weight of 440.64 g/mol. Its IUPAC name is 2-[2-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3-ethylphenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[2-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3-ethylphenyl]ethyl]propane-1,3-diol
PubChem CID90245102
Molecular FormulaC29H41FO2
Molecular Weight440.64 g/mol
Exact Mass440.31
IUPAC Name2-[2-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3-ethylphenyl]ethyl]propane-1,3-diol
SMILESCCCCC1CCC(c2ccc(-c3ccc(CCC(CO)CO)cc3CC)c(F)c2)CC1
InChIInChI=1S/C29H41FO2/c1-3-5-6-21-9-12-25(13-10-21)26-14-16-28(29(30)18-26)27-15-11-22(17-24(27)4-2)7-8-23(19-31)20-32/h11,14-18,21,23,25,31-32H,3-10,12-13,19-20H2,1-2H3
InChIKeyJYGVQPREUYNTRR-UHFFFAOYSA-N
XLogP7.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.64
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[2-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3-ethylphenyl]ethyl]propane-1,3-diol with MolForge

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Related Compounds

4-(3,3-dimethoxypropyl)-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene;ethane
CID 142281448
4-butyl-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 162428601
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
[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 153304393
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methanol
CID 118150513
[4-[3-ethyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(hydroxymethyl)butyl] 2-(methoxymethyl)prop-2-enoate
CID 138711035
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
1-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3,5-difluorobenzene
CID 139710939
2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene
CID 21265293
1-[4-(4-butylcyclohexyl)phenyl]-2,4,5-trifluorobenzene
CID 67805684
1-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 19906956

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3-ethylphenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-[2-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3-ethylphenyl]ethyl]propane-1,3-diol (CID 90245102) is 2-[2-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3-ethylphenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-[2-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3-ethylphenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-[2-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3-ethylphenyl]ethyl]propane-1,3-diol is CCCCC1CCC(c2ccc(-c3ccc(CCC(CO)CO)cc3CC)c(F)c2)CC1.
What is the InChIKey of 2-[2-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3-ethylphenyl]ethyl]propane-1,3-diol?
The InChIKey is JYGVQPREUYNTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41FO2/c1-3-5-6-21-9-12-25(13-10-21)26-14-16-28(29(30)18-26)27-15-11-22(17-24(27)4-2)7-8-23(19-31)20-32/h11,14-18,21,23,25,31-32H,3-10,12-13,19-20H2,1-2H3.
What are the key properties of 2-[2-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3-ethylphenyl]ethyl]propane-1,3-diol?
2-[2-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3-ethylphenyl]ethyl]propane-1,3-diol has a molecular weight of 440.64 g/mol, XLogP of 7.05, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3-ethylphenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 90245102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).