2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene

C29H36F2O — CID 67865371

IUPAC2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene
SMILESCCCCCCC1CCC(c2ccc(C#Cc3ccc(OCCC)c(F)c3F)cc2)CC1
InChIInChI=1S/C29H36F2O/c1-3-5-6-7-8-22-9-14-24(15-10-22)25-16-11-23(12-17-25)13-18-26-19-20-27(32-21-4-2)29(31)28(26)30/h11-12,16-17,19-20,22,24H,3-10,14-15,21H2,1-2H3
InChIKeyICDRXEVOWCNTPJ-UHFFFAOYSA-N
MW438.60 g/mol
LogP8.40
Rot. Bonds9

About 2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene

2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene (PubChem CID 67865371) has the molecular formula C29H36F2O and a molecular weight of 438.60 g/mol. Its IUPAC name is 2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene
PubChem CID67865371
Molecular FormulaC29H36F2O
Molecular Weight438.60 g/mol
Exact Mass438.27
IUPAC Name2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene
SMILESCCCCCCC1CCC(c2ccc(C#Cc3ccc(OCCC)c(F)c3F)cc2)CC1
InChIInChI=1S/C29H36F2O/c1-3-5-6-7-8-22-9-14-24(15-10-22)25-16-11-23(12-17-25)13-18-26-19-20-27(32-21-4-2)29(31)28(26)30/h11-12,16-17,19-20,22,24H,3-10,14-15,21H2,1-2H3
InChIKeyICDRXEVOWCNTPJ-UHFFFAOYSA-N
XLogP8.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.60
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-butoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 67865166
1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,3-difluoro-4-methoxybenzene
CID 67865390
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene
CID 134358520
2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 14495692
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene
CID 134358528
2,3-difluoro-1-hexoxy-4-[2-(4-hexylcyclohexyl)ethynyl]benzene
CID 19985025
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527
2,3-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene
CID 67865423
2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene
CID 67730033
2,3-difluoro-1-(6-methoxyhexoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 90049295
2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 67864505
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene?
The IUPAC name of 2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene (CID 67865371) is 2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene is CCCCCCC1CCC(c2ccc(C#Cc3ccc(OCCC)c(F)c3F)cc2)CC1.
What is the InChIKey of 2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene?
The InChIKey is ICDRXEVOWCNTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2O/c1-3-5-6-7-8-22-9-14-24(15-10-22)25-16-11-23(12-17-25)13-18-26-19-20-27(32-21-4-2)29(31)28(26)30/h11-12,16-17,19-20,22,24H,3-10,14-15,21H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene?
2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene has a molecular weight of 438.60 g/mol, XLogP of 8.40, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene is sourced from PubChem (CID 67865371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).