2-[(E)-2-(4-ethynyl-3,5-difluorophenyl)ethenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene

C25H24F4 — CID 89134838

IUPAC2-[(E)-2-(4-ethynyl-3,5-difluorophenyl)ethenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
SMILESC#Cc1c(F)cc(/C=C/c2c(F)cc(C3CCC(CCC)CC3)cc2F)cc1F
InChIInChI=1S/C25H24F4/c1-3-5-16-6-9-18(10-7-16)19-14-24(28)21(25(29)15-19)11-8-17-12-22(26)20(4-2)23(27)13-17/h2,8,11-16,18H,3,5-7,9-10H2,1H3/b11-8+
InChIKeyWBAYDNKAGCWJAQ-DHZHZOJOSA-N
MW400.46 g/mol
LogP7.47
Rot. Bonds5

About 2-[(E)-2-(4-ethynyl-3,5-difluorophenyl)ethenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene

2-[(E)-2-(4-ethynyl-3,5-difluorophenyl)ethenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene (PubChem CID 89134838) has the molecular formula C25H24F4 and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[(E)-2-(4-ethynyl-3,5-difluorophenyl)ethenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene.

Molecular Properties

Compound Name2-[(E)-2-(4-ethynyl-3,5-difluorophenyl)ethenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
PubChem CID89134838
Molecular FormulaC25H24F4
Molecular Weight400.46 g/mol
Exact Mass400.18
IUPAC Name2-[(E)-2-(4-ethynyl-3,5-difluorophenyl)ethenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
SMILESC#Cc1c(F)cc(/C=C/c2c(F)cc(C3CCC(CCC)CC3)cc2F)cc1F
InChIInChI=1S/C25H24F4/c1-3-5-16-6-9-18(10-7-16)19-14-24(28)21(25(29)15-19)11-8-17-12-22(26)20(4-2)23(27)13-17/h2,8,11-16,18H,3,5-7,9-10H2,1H3/b11-8+
InChIKeyWBAYDNKAGCWJAQ-DHZHZOJOSA-N
XLogP7.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.46
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247373
1,3-difluoro-5-[(E)-2-[4-(4-propylcyclohexyl)phenyl]ethenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247028
2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 20708995
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
CID 20625390
5-[4-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247440
1-chloro-3-fluoro-5-(4-propylcyclohexyl)-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247553
2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]aniline
CID 22731669
4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile
CID 139725215
1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247002
2-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 59247704
2-[difluoro(iodo)methyl]-1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 20654197
5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene
CID 161202701

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-ethynyl-3,5-difluorophenyl)ethenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene?
The IUPAC name of 2-[(E)-2-(4-ethynyl-3,5-difluorophenyl)ethenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene (CID 89134838) is 2-[(E)-2-(4-ethynyl-3,5-difluorophenyl)ethenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene.
What is the SMILES notation for 2-[(E)-2-(4-ethynyl-3,5-difluorophenyl)ethenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene?
The canonical SMILES for 2-[(E)-2-(4-ethynyl-3,5-difluorophenyl)ethenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene is C#Cc1c(F)cc(/C=C/c2c(F)cc(C3CCC(CCC)CC3)cc2F)cc1F.
What is the InChIKey of 2-[(E)-2-(4-ethynyl-3,5-difluorophenyl)ethenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene?
The InChIKey is WBAYDNKAGCWJAQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H24F4/c1-3-5-16-6-9-18(10-7-16)19-14-24(28)21(25(29)15-19)11-8-17-12-22(26)20(4-2)23(27)13-17/h2,8,11-16,18H,3,5-7,9-10H2,1H3/b11-8+.
What are the key properties of 2-[(E)-2-(4-ethynyl-3,5-difluorophenyl)ethenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene?
2-[(E)-2-(4-ethynyl-3,5-difluorophenyl)ethenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene has a molecular weight of 400.46 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-ethynyl-3,5-difluorophenyl)ethenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 89134838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).