1-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-methylphenyl)benzene

C29H29F3 — CID 77469312

IUPAC1-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
SMILESCCc1ccc(C2CCC(C=Cc3ccc(-c4ccc(C)cc4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C29H29F3/c1-3-20-9-16-25(27(30)18-20)22-12-6-21(7-13-22)8-14-24-15-17-26(29(32)28(24)31)23-10-4-19(2)5-11-23/h4-5,8-11,14-18,21-22H,3,6-7,12-13H2,1-2H3
InChIKeyCFEIRLHRWFQIGR-UHFFFAOYSA-N
MW434.55 g/mol
LogP8.63
Rot. Bonds5

About 1-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-methylphenyl)benzene

1-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-methylphenyl)benzene (PubChem CID 77469312) has the molecular formula C29H29F3 and a molecular weight of 434.55 g/mol. Its IUPAC name is 1-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-methylphenyl)benzene.

Molecular Properties

Compound Name1-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
PubChem CID77469312
Molecular FormulaC29H29F3
Molecular Weight434.55 g/mol
Exact Mass434.22
IUPAC Name1-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
SMILESCCc1ccc(C2CCC(C=Cc3ccc(-c4ccc(C)cc4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C29H29F3/c1-3-20-9-16-25(27(30)18-20)22-12-6-21(7-13-22)8-14-24-15-17-26(29(32)28(24)31)23-10-4-19(2)5-11-23/h4-5,8-11,14-18,21-22H,3,6-7,12-13H2,1-2H3
InChIKeyCFEIRLHRWFQIGR-UHFFFAOYSA-N
XLogP8.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-methylphenyl)benzene?
The IUPAC name of 1-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-methylphenyl)benzene (CID 77469312) is 1-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-methylphenyl)benzene.
What is the SMILES notation for 1-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-methylphenyl)benzene?
The canonical SMILES for 1-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-methylphenyl)benzene is CCc1ccc(C2CCC(C=Cc3ccc(-c4ccc(C)cc4)c(F)c3F)CC2)c(F)c1.
What is the InChIKey of 1-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-methylphenyl)benzene?
The InChIKey is CFEIRLHRWFQIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3/c1-3-20-9-16-25(27(30)18-20)22-12-6-21(7-13-22)8-14-24-15-17-26(29(32)28(24)31)23-10-4-19(2)5-11-23/h4-5,8-11,14-18,21-22H,3,6-7,12-13H2,1-2H3.
What are the key properties of 1-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-methylphenyl)benzene?
1-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-methylphenyl)benzene has a molecular weight of 434.55 g/mol, XLogP of 8.63, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-methylphenyl)benzene is sourced from PubChem (CID 77469312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).