1-ethoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene

C29H42F6O — CID 20750903

IUPAC1-ethoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene
SMILESCCCCCC1CCC(C2CCC(CCc3ccc(OCC)c(C(F)(F)F)c3C(F)(F)F)CC2)CC1
InChIInChI=1S/C29H42F6O/c1-3-5-6-7-20-8-13-22(14-9-20)23-15-10-21(11-16-23)12-17-24-18-19-25(36-4-2)27(29(33,34)35)26(24)28(30,31)32/h18-23H,3-17H2,1-2H3
InChIKeyXLDOSGOMFHDXBM-UHFFFAOYSA-N
MW520.64 g/mol
LogP10.25
Rot. Bonds10

About 1-ethoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene

1-ethoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene (PubChem CID 20750903) has the molecular formula C29H42F6O and a molecular weight of 520.64 g/mol. Its IUPAC name is 1-ethoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-ethoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene
PubChem CID20750903
Molecular FormulaC29H42F6O
Molecular Weight520.64 g/mol
Exact Mass520.31
IUPAC Name1-ethoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene
SMILESCCCCCC1CCC(C2CCC(CCc3ccc(OCC)c(C(F)(F)F)c3C(F)(F)F)CC2)CC1
InChIInChI=1S/C29H42F6O/c1-3-5-6-7-20-8-13-22(14-9-20)23-15-10-21(11-16-23)12-17-24-18-19-25(36-4-2)27(29(33,34)35)26(24)28(30,31)32/h18-23H,3-17H2,1-2H3
InChIKeyXLDOSGOMFHDXBM-UHFFFAOYSA-N
XLogP10.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.64
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-ethoxy-2-fluoro-4-[2-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]ethyl]-3-(trifluoromethyl)benzene
CID 58953457
1-ethoxy-5-methyl-4-[2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene
CID 59592309
1-ethoxy-2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)benzene
CID 58953172
1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 67895712
1-ethoxy-2-fluoro-5-methyl-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-3-(trifluoromethyl)benzene
CID 59592268
1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
CID 59874056
1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)phenyl]benzene
CID 58953404
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
CID 67896108
1-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2,3-difluorobenzene
CID 18658955
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene
CID 67896160
1-(difluoromethoxy)-2,3-difluoro-4-[2-[4-(4-nonylcyclohexyl)cyclohexyl]ethyl]benzene
CID 18658960
1-[2-(4-cyclobutylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene
CID 118119075

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene?
The IUPAC name of 1-ethoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene (CID 20750903) is 1-ethoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-ethoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-ethoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene is CCCCCC1CCC(C2CCC(CCc3ccc(OCC)c(C(F)(F)F)c3C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-ethoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene?
The InChIKey is XLDOSGOMFHDXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F6O/c1-3-5-6-7-20-8-13-22(14-9-20)23-15-10-21(11-16-23)12-17-24-18-19-25(36-4-2)27(29(33,34)35)26(24)28(30,31)32/h18-23H,3-17H2,1-2H3.
What are the key properties of 1-ethoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene?
1-ethoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene has a molecular weight of 520.64 g/mol, XLogP of 10.25, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene is sourced from PubChem (CID 20750903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).