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

C25H29FO — CID 23391108

IUPAC1-fluoro-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene
SMILESCCCCCOC1CCC(c2ccc(C#Cc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C25H29FO/c1-2-3-4-19-27-25-17-13-23(14-18-25)22-11-7-20(8-12-22)5-6-21-9-15-24(26)16-10-21/h7-12,15-16,23,25H,2-4,13-14,17-19H2,1H3
InChIKeyICQQABGSYPIISM-UHFFFAOYSA-N
MW364.50 g/mol
LogP6.46
Rot. Bonds6

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

1-fluoro-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene (PubChem CID 23391108) has the molecular formula C25H29FO and a molecular weight of 364.50 g/mol. Its IUPAC name is 1-fluoro-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene
PubChem CID23391108
Molecular FormulaC25H29FO
Molecular Weight364.50 g/mol
Exact Mass364.22
IUPAC Name1-fluoro-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene
SMILESCCCCCOC1CCC(c2ccc(C#Cc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C25H29FO/c1-2-3-4-19-27-25-17-13-23(14-18-25)22-11-7-20(8-12-22)5-6-21-9-15-24(26)16-10-21/h7-12,15-16,23,25H,2-4,13-14,17-19H2,1H3
InChIKeyICQQABGSYPIISM-UHFFFAOYSA-N
XLogP6.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.50
LogP ≤ 56.46
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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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-fluoro-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene (CID 23391108) is 1-fluoro-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-fluoro-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-fluoro-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene is CCCCCOC1CCC(c2ccc(C#Cc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 1-fluoro-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene?
The InChIKey is ICQQABGSYPIISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FO/c1-2-3-4-19-27-25-17-13-23(14-18-25)22-11-7-20(8-12-22)5-6-21-9-15-24(26)16-10-21/h7-12,15-16,23,25H,2-4,13-14,17-19H2,1H3.
What are the key properties of 1-fluoro-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene?
1-fluoro-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene has a molecular weight of 364.50 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 23391108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).