1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-2-methylbenzene

C30H30F4 — CID 70950773

IUPAC1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-2-methylbenzene
SMILESC/C=C/CCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C)c(F)c4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C30H30F4/c1-3-4-5-6-20-7-9-21(10-8-20)22-11-13-25(29(33)15-22)23-12-14-26(30(34)16-23)24-17-27(31)19(2)28(32)18-24/h3-4,11-18,20-21H,5-10H2,1-2H3/b4-3+
InChIKeyFPQWSIKWSODRNE-ONEGZZNKSA-N
MW466.56 g/mol
LogP9.52
Rot. Bonds6

About 1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-2-methylbenzene

1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-2-methylbenzene (PubChem CID 70950773) has the molecular formula C30H30F4 and a molecular weight of 466.56 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-2-methylbenzene.

Molecular Properties

Compound Name1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-2-methylbenzene
PubChem CID70950773
Molecular FormulaC30H30F4
Molecular Weight466.56 g/mol
Exact Mass466.23
IUPAC Name1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-2-methylbenzene
SMILESC/C=C/CCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C)c(F)c4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C30H30F4/c1-3-4-5-6-20-7-9-21(10-8-20)22-11-13-25(29(33)15-22)23-12-14-26(30(34)16-23)24-17-27(31)19(2)28(32)18-24/h3-4,11-18,20-21H,5-10H2,1-2H3/b4-3+
InChIKeyFPQWSIKWSODRNE-ONEGZZNKSA-N
XLogP9.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene
CID 138459500
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869071
2-[4-(3,5-difluoro-4-methoxyphenyl)-3-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868607
1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-methylbenzene
CID 126551441
2-fluoro-4-[2-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]phenyl]benzonitrile
CID 139870646
1-methyl-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene
CID 18341909
1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54176801
2-fluoro-4-pent-3-enyl-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 67701116
2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 70950737
2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
CID 59327990
2-fluoro-4-(4-methylcyclohexyl)-1-[4-[(E)-pent-3-enyl]phenyl]benzene
CID 139749385
2-[4-[4-(difluoromethoxy)phenyl]-3-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868687

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-2-methylbenzene?
The IUPAC name of 1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-2-methylbenzene (CID 70950773) is 1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-2-methylbenzene.
What is the SMILES notation for 1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-2-methylbenzene?
The canonical SMILES for 1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-2-methylbenzene is C/C=C/CCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C)c(F)c4)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-2-methylbenzene?
The InChIKey is FPQWSIKWSODRNE-ONEGZZNKSA-N. The full InChI is InChI=1S/C30H30F4/c1-3-4-5-6-20-7-9-21(10-8-20)22-11-13-25(29(33)15-22)23-12-14-26(30(34)16-23)24-17-27(31)19(2)28(32)18-24/h3-4,11-18,20-21H,5-10H2,1-2H3/b4-3+.
What are the key properties of 1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-2-methylbenzene?
1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-2-methylbenzene has a molecular weight of 466.56 g/mol, XLogP of 9.52, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-2-methylbenzene is sourced from PubChem (CID 70950773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).