4-[4-[(E)-2-(4-butylcyclohexyl)ethenyl]phenyl]-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene

C27H29ClF6O — CID 22080385

IUPAC4-[4-[(E)-2-(4-butylcyclohexyl)ethenyl]phenyl]-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene
SMILESCCCCC1CCC(/C=C/c2ccc(-c3ccc(OC(F)(F)C(F)C(F)(F)F)c(Cl)c3)cc2)CC1
InChIInChI=1S/C27H29ClF6O/c1-2-3-4-18-5-7-19(8-6-18)9-10-20-11-13-21(14-12-20)22-15-16-24(23(28)17-22)35-27(33,34)25(29)26(30,31)32/h9-19,25H,2-8H2,1H3/b10-9+
InChIKeyYFFMNCHCITYUTG-MDZDMXLPSA-N
MW518.97 g/mol
LogP9.89
Rot. Bonds9

About 4-[4-[(E)-2-(4-butylcyclohexyl)ethenyl]phenyl]-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene

4-[4-[(E)-2-(4-butylcyclohexyl)ethenyl]phenyl]-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene (PubChem CID 22080385) has the molecular formula C27H29ClF6O and a molecular weight of 518.97 g/mol. Its IUPAC name is 4-[4-[(E)-2-(4-butylcyclohexyl)ethenyl]phenyl]-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene.

Molecular Properties

Compound Name4-[4-[(E)-2-(4-butylcyclohexyl)ethenyl]phenyl]-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene
PubChem CID22080385
Molecular FormulaC27H29ClF6O
Molecular Weight518.97 g/mol
Exact Mass518.18
IUPAC Name4-[4-[(E)-2-(4-butylcyclohexyl)ethenyl]phenyl]-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene
SMILESCCCCC1CCC(/C=C/c2ccc(-c3ccc(OC(F)(F)C(F)C(F)(F)F)c(Cl)c3)cc2)CC1
InChIInChI=1S/C27H29ClF6O/c1-2-3-4-18-5-7-19(8-6-18)9-10-20-11-13-21(14-12-20)22-15-16-24(23(28)17-22)35-27(33,34)25(29)26(30,31)32/h9-19,25H,2-8H2,1H3/b10-9+
InChIKeyYFFMNCHCITYUTG-MDZDMXLPSA-N
XLogP9.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.97
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-(4-butylcyclohexyl)ethenyl]phenyl]-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene?
The IUPAC name of 4-[4-[(E)-2-(4-butylcyclohexyl)ethenyl]phenyl]-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene (CID 22080385) is 4-[4-[(E)-2-(4-butylcyclohexyl)ethenyl]phenyl]-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene.
What is the SMILES notation for 4-[4-[(E)-2-(4-butylcyclohexyl)ethenyl]phenyl]-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene?
The canonical SMILES for 4-[4-[(E)-2-(4-butylcyclohexyl)ethenyl]phenyl]-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene is CCCCC1CCC(/C=C/c2ccc(-c3ccc(OC(F)(F)C(F)C(F)(F)F)c(Cl)c3)cc2)CC1.
What is the InChIKey of 4-[4-[(E)-2-(4-butylcyclohexyl)ethenyl]phenyl]-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene?
The InChIKey is YFFMNCHCITYUTG-MDZDMXLPSA-N. The full InChI is InChI=1S/C27H29ClF6O/c1-2-3-4-18-5-7-19(8-6-18)9-10-20-11-13-21(14-12-20)22-15-16-24(23(28)17-22)35-27(33,34)25(29)26(30,31)32/h9-19,25H,2-8H2,1H3/b10-9+.
What are the key properties of 4-[4-[(E)-2-(4-butylcyclohexyl)ethenyl]phenyl]-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene?
4-[4-[(E)-2-(4-butylcyclohexyl)ethenyl]phenyl]-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene has a molecular weight of 518.97 g/mol, XLogP of 9.89, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-(4-butylcyclohexyl)ethenyl]phenyl]-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene is sourced from PubChem (CID 22080385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).