2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene

C26H31FO — CID 67864505

IUPAC2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCOc1ccc(C#Cc2ccc(C3CCC(CCC)CC3)cc2)cc1F
InChIInChI=1S/C26H31FO/c1-3-5-20-8-13-23(14-9-20)24-15-10-21(11-16-24)6-7-22-12-17-26(25(27)19-22)28-18-4-2/h10-12,15-17,19-20,23H,3-5,8-9,13-14,18H2,1-2H3
InChIKeyDRKRXKNXGMYAAA-UHFFFAOYSA-N
MW378.53 g/mol
LogP7.09
Rot. Bonds6

About 2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene

2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene (PubChem CID 67864505) has the molecular formula C26H31FO and a molecular weight of 378.53 g/mol. Its IUPAC name is 2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
PubChem CID67864505
Molecular FormulaC26H31FO
Molecular Weight378.53 g/mol
Exact Mass378.24
IUPAC Name2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCOc1ccc(C#Cc2ccc(C3CCC(CCC)CC3)cc2)cc1F
InChIInChI=1S/C26H31FO/c1-3-5-20-8-13-23(14-9-20)24-15-10-21(11-16-24)6-7-22-12-17-26(25(27)19-22)28-18-4-2/h10-12,15-17,19-20,23H,3-5,8-9,13-14,18H2,1-2H3
InChIKeyDRKRXKNXGMYAAA-UHFFFAOYSA-N
XLogP7.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.53
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene
CID 57028175
2-fluoro-1-(fluoromethoxy)-4-(4-propylcyclohexyl)benzene
CID 70841823
2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene
CID 67865371
1-butoxy-4-(4-butylcyclohexyl)-2-fluorobenzene
CID 57074379
2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile
CID 102416028
2-bromo-4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1-ethoxybenzene
CID 139762044
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
CID 20625390
1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 22089477
1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene
CID 67864703
4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 70382865
1-fluoro-2-methyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene
CID 139875825

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
The IUPAC name of 2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene (CID 67864505) is 2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
The canonical SMILES for 2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene is CCCOc1ccc(C#Cc2ccc(C3CCC(CCC)CC3)cc2)cc1F.
What is the InChIKey of 2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
The InChIKey is DRKRXKNXGMYAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FO/c1-3-5-20-8-13-23(14-9-20)24-15-10-21(11-16-24)6-7-22-12-17-26(25(27)19-22)28-18-4-2/h10-12,15-17,19-20,23H,3-5,8-9,13-14,18H2,1-2H3.
What are the key properties of 2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene has a molecular weight of 378.53 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 67864505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).