1-ethoxy-5-methyl-4-[2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene

C38H58F6O — CID 59592309

IUPAC1-ethoxy-5-methyl-4-[2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene
SMILESCCCCCC1CCC(CCC2CCC(C3CCC(CCc4c(C)cc(OCC)c(C(F)(F)F)c4C(F)(F)F)CC3)CC2)CC1
InChIInChI=1S/C38H58F6O/c1-4-6-7-8-27-9-11-28(12-10-27)13-14-29-15-20-31(21-16-29)32-22-17-30(18-23-32)19-24-33-26(3)25-34(45-5-2)36(38(42,43)44)35(33)37(39,40)41/h25,27-32H,4-24H2,1-3H3
InChIKeyKNVAYLPZNWXKEN-UHFFFAOYSA-N
MW644.87 g/mol
LogP13.14
Rot. Bonds13

About 1-ethoxy-5-methyl-4-[2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene

1-ethoxy-5-methyl-4-[2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene (PubChem CID 59592309) has the molecular formula C38H58F6O and a molecular weight of 644.87 g/mol. Its IUPAC name is 1-ethoxy-5-methyl-4-[2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-ethoxy-5-methyl-4-[2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene
PubChem CID59592309
Molecular FormulaC38H58F6O
Molecular Weight644.87 g/mol
Exact Mass644.44
IUPAC Name1-ethoxy-5-methyl-4-[2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene
SMILESCCCCCC1CCC(CCC2CCC(C3CCC(CCc4c(C)cc(OCC)c(C(F)(F)F)c4C(F)(F)F)CC3)CC2)CC1
InChIInChI=1S/C38H58F6O/c1-4-6-7-8-27-9-11-28(12-10-27)13-14-29-15-20-31(21-16-29)32-22-17-30(18-23-32)19-24-33-26(3)25-34(45-5-2)36(38(42,43)44)35(33)37(39,40)41/h25,27-32H,4-24H2,1-3H3
InChIKeyKNVAYLPZNWXKEN-UHFFFAOYSA-N
XLogP13.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.87
LogP ≤ 513.14
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-5-methyl-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-3-(trifluoromethyl)benzene
CID 59592268
1-ethoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene
CID 20750903
5-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]-2-(trifluoromethyl)pyridine
CID 19765470
1-[2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]-5-[(4-hexylcyclohexyl)methyl]phenoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]-5-[(4-hexylcyclohexyl)methyl]benzene
CID 154489058
1-ethoxy-2-fluoro-4-[2-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]ethyl]-3-(trifluoromethyl)benzene
CID 58953457
2,3-difluoro-1,5-dimethyl-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene
CID 170215398
5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyridine
CID 67786067
1-[(4-ethylcyclohexyl)methyl]-5-[5-[(4-ethylcyclohexyl)methyl]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3,4-difluoro-2-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 154489055
5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyridine
CID 67786062
1-ethoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 18605125
1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-(4-pentylcyclohexyl)-2,3-bis(trifluoromethyl)benzene
CID 20750894
2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene
CID 19792983

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-5-methyl-4-[2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene?
The IUPAC name of 1-ethoxy-5-methyl-4-[2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene (CID 59592309) is 1-ethoxy-5-methyl-4-[2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-ethoxy-5-methyl-4-[2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-ethoxy-5-methyl-4-[2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene is CCCCCC1CCC(CCC2CCC(C3CCC(CCc4c(C)cc(OCC)c(C(F)(F)F)c4C(F)(F)F)CC3)CC2)CC1.
What is the InChIKey of 1-ethoxy-5-methyl-4-[2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene?
The InChIKey is KNVAYLPZNWXKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58F6O/c1-4-6-7-8-27-9-11-28(12-10-27)13-14-29-15-20-31(21-16-29)32-22-17-30(18-23-32)19-24-33-26(3)25-34(45-5-2)36(38(42,43)44)35(33)37(39,40)41/h25,27-32H,4-24H2,1-3H3.
What are the key properties of 1-ethoxy-5-methyl-4-[2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene?
1-ethoxy-5-methyl-4-[2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene has a molecular weight of 644.87 g/mol, XLogP of 13.14, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-5-methyl-4-[2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene is sourced from PubChem (CID 59592309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).