1-[4-[2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-propylbenzene

C38H44F4 — CID 77345546

IUPAC1-[4-[2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-propylbenzene
SMILESCC=CCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(CCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1
InChIInChI=1S/C38H44F4/c1-3-5-6-8-25-9-11-26(12-10-25)27-13-15-28(16-14-27)33-23-24-34(38(42)37(33)41)30-19-17-29(18-20-30)32-22-21-31(7-4-2)35(39)36(32)40/h3,5,17-28H,4,6-16H2,1-2H3
InChIKeyGHYXYVOVSKGCGH-UHFFFAOYSA-N
MW576.76 g/mol
LogP11.97
Rot. Bonds9

About 1-[4-[2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-propylbenzene

1-[4-[2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-propylbenzene (PubChem CID 77345546) has the molecular formula C38H44F4 and a molecular weight of 576.76 g/mol. Its IUPAC name is 1-[4-[2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-propylbenzene.

Molecular Properties

Compound Name1-[4-[2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-propylbenzene
PubChem CID77345546
Molecular FormulaC38H44F4
Molecular Weight576.76 g/mol
Exact Mass576.34
IUPAC Name1-[4-[2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-propylbenzene
SMILESCC=CCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(CCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1
InChIInChI=1S/C38H44F4/c1-3-5-6-8-25-9-11-26(12-10-25)27-13-15-28(16-14-27)33-23-24-34(38(42)37(33)41)30-19-17-29(18-20-30)32-22-21-31(7-4-2)35(39)36(32)40/h3,5,17-28H,4,6-16H2,1-2H3
InChIKeyGHYXYVOVSKGCGH-UHFFFAOYSA-N
XLogP11.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.76
LogP ≤ 511.97
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-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]benzene
CID 77345564
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
CID 67730829
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene
CID 67738474
2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67735492
1-[4-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 67738107
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene
CID 67738437
1-[4-[2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730875
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propylbenzene
CID 77345707
1-[4-[2,3-difluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene
CID 77343618
2,3-difluoro-1-[4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-3-enylbenzene
CID 77343545
1-butyl-4-[4-[2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene
CID 67738341

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-propylbenzene?
The IUPAC name of 1-[4-[2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-propylbenzene (CID 77345546) is 1-[4-[2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-propylbenzene.
What is the SMILES notation for 1-[4-[2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-propylbenzene?
The canonical SMILES for 1-[4-[2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-propylbenzene is CC=CCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(CCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-[4-[2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-propylbenzene?
The InChIKey is GHYXYVOVSKGCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F4/c1-3-5-6-8-25-9-11-26(12-10-25)27-13-15-28(16-14-27)33-23-24-34(38(42)37(33)41)30-19-17-29(18-20-30)32-22-21-31(7-4-2)35(39)36(32)40/h3,5,17-28H,4,6-16H2,1-2H3.
What are the key properties of 1-[4-[2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-propylbenzene?
1-[4-[2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-propylbenzene has a molecular weight of 576.76 g/mol, XLogP of 11.97, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-propylbenzene is sourced from PubChem (CID 77345546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).