1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene

C28H34F2 — CID 101164594

IUPAC1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
SMILESCCCCCc1ccc(C#Cc2c(F)cc(C3CCC(CCC)CC3)cc2F)cc1
InChIInChI=1S/C28H34F2/c1-3-5-6-8-22-9-11-23(12-10-22)15-18-26-27(29)19-25(20-28(26)30)24-16-13-21(7-4-2)14-17-24/h9-12,19-21,24H,3-8,13-14,16-17H2,1-2H3
InChIKeyNRTOZNSAFIGNPO-UHFFFAOYSA-N
MW408.58 g/mol
LogP8.17
Rot. Bonds7

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

1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene (PubChem CID 101164594) has the molecular formula C28H34F2 and a molecular weight of 408.58 g/mol. Its IUPAC name is 1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
PubChem CID101164594
Molecular FormulaC28H34F2
Molecular Weight408.58 g/mol
Exact Mass408.26
IUPAC Name1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
SMILESCCCCCc1ccc(C#Cc2c(F)cc(C3CCC(CCC)CC3)cc2F)cc1
InChIInChI=1S/C28H34F2/c1-3-5-6-8-22-9-11-23(12-10-22)15-18-26-27(29)19-25(20-28(26)30)24-16-13-21(7-4-2)14-17-24/h9-12,19-21,24H,3-8,13-14,16-17H2,1-2H3
InChIKeyNRTOZNSAFIGNPO-UHFFFAOYSA-N
XLogP8.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-(4-butylcyclohexyl)-1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]benzene
CID 101164600
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
CID 20625390
6-[2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858588
2-octyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912488
2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene
CID 14365889
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
1,3-difluoro-2-[2-(4-hexylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18959989
1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene
CID 18959970
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912316
1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene
CID 54182701
1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933635

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene?
The IUPAC name of 1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene (CID 101164594) is 1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene.
What is the SMILES notation for 1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene?
The canonical SMILES for 1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene is CCCCCc1ccc(C#Cc2c(F)cc(C3CCC(CCC)CC3)cc2F)cc1.
What is the InChIKey of 1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene?
The InChIKey is NRTOZNSAFIGNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2/c1-3-5-6-8-22-9-11-23(12-10-22)15-18-26-27(29)19-25(20-28(26)30)24-16-13-21(7-4-2)14-17-24/h9-12,19-21,24H,3-8,13-14,16-17H2,1-2H3.
What are the key properties of 1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene?
1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene has a molecular weight of 408.58 g/mol, XLogP of 8.17, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 101164594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).