1-butoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene

C27H32F2O — CID 67865166

IUPAC1-butoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCCOc1ccc(C#Cc2ccc(C3CCC(CCC)CC3)cc2)c(F)c1F
InChIInChI=1S/C27H32F2O/c1-3-5-19-30-25-18-17-24(26(28)27(25)29)16-11-21-9-14-23(15-10-21)22-12-7-20(6-4-2)8-13-22/h9-10,14-15,17-18,20,22H,3-8,12-13,19H2,1-2H3
InChIKeyCWSZBBCBAACMNA-UHFFFAOYSA-N
MW410.55 g/mol
LogP7.62
Rot. Bonds7

About 1-butoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene

1-butoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene (PubChem CID 67865166) has the molecular formula C27H32F2O and a molecular weight of 410.55 g/mol. Its IUPAC name is 1-butoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-butoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
PubChem CID67865166
Molecular FormulaC27H32F2O
Molecular Weight410.55 g/mol
Exact Mass410.24
IUPAC Name1-butoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCCOc1ccc(C#Cc2ccc(C3CCC(CCC)CC3)cc2)c(F)c1F
InChIInChI=1S/C27H32F2O/c1-3-5-19-30-25-18-17-24(26(28)27(25)29)16-11-21-9-14-23(15-10-21)22-12-7-20(6-4-2)8-13-22/h9-10,14-15,17-18,20,22H,3-8,12-13,19H2,1-2H3
InChIKeyCWSZBBCBAACMNA-UHFFFAOYSA-N
XLogP7.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 57.62
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

2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene
CID 67865371
1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,3-difluoro-4-methoxybenzene
CID 67865390
2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 67864505
2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 134358507
1-butoxy-2,3-difluoro-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene
CID 19983746
1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene
CID 67864703
1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene
CID 23391128
1-butoxy-4-[2-(4-butylcyclohexyl)ethynyl]-2,3-difluorobenzene
CID 19984196
1-butoxy-2,3-difluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 67895926
1-ethoxy-2,3-difluoro-4-[[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]methoxy]benzene
CID 154607154
2,3-difluoro-4-[[4-(4-hexoxyphenyl)cyclohexyl]methoxy]benzonitrile
CID 23052126
2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 14495692

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-butoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene (CID 67865166) is 1-butoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-butoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-butoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene is CCCCOc1ccc(C#Cc2ccc(C3CCC(CCC)CC3)cc2)c(F)c1F.
What is the InChIKey of 1-butoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
The InChIKey is CWSZBBCBAACMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2O/c1-3-5-19-30-25-18-17-24(26(28)27(25)29)16-11-21-9-14-23(15-10-21)22-12-7-20(6-4-2)8-13-22/h9-10,14-15,17-18,20,22H,3-8,12-13,19H2,1-2H3.
What are the key properties of 1-butoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
1-butoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene has a molecular weight of 410.55 g/mol, XLogP of 7.62, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 67865166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).