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

C23H25FO — CID 23391109

IUPAC1-fluoro-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethynyl]benzene
SMILESCCCOC1CCC(c2ccc(C#Cc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C23H25FO/c1-2-17-25-23-15-11-21(12-16-23)20-9-5-18(6-10-20)3-4-19-7-13-22(24)14-8-19/h5-10,13-14,21,23H,2,11-12,15-17H2,1H3
InChIKeyYMFKSOYETLRFHD-UHFFFAOYSA-N
MW336.45 g/mol
LogP5.68
Rot. Bonds4

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

1-fluoro-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethynyl]benzene (PubChem CID 23391109) has the molecular formula C23H25FO and a molecular weight of 336.45 g/mol. Its IUPAC name is 1-fluoro-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethynyl]benzene
PubChem CID23391109
Molecular FormulaC23H25FO
Molecular Weight336.45 g/mol
Exact Mass336.19
IUPAC Name1-fluoro-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethynyl]benzene
SMILESCCCOC1CCC(c2ccc(C#Cc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C23H25FO/c1-2-17-25-23-15-11-21(12-16-23)20-9-5-18(6-10-20)3-4-19-7-13-22(24)14-8-19/h5-10,13-14,21,23H,2,11-12,15-17H2,1H3
InChIKeyYMFKSOYETLRFHD-UHFFFAOYSA-N
XLogP5.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.45
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-propoxycyclohexyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-fluoro-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethynyl]benzene (CID 23391109) is 1-fluoro-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-fluoro-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-fluoro-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethynyl]benzene is CCCOC1CCC(c2ccc(C#Cc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 1-fluoro-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethynyl]benzene?
The InChIKey is YMFKSOYETLRFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FO/c1-2-17-25-23-15-11-21(12-16-23)20-9-5-18(6-10-20)3-4-19-7-13-22(24)14-8-19/h5-10,13-14,21,23H,2,11-12,15-17H2,1H3.
What are the key properties of 1-fluoro-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethynyl]benzene?
1-fluoro-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethynyl]benzene has a molecular weight of 336.45 g/mol, XLogP of 5.68, 4 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-propoxycyclohexyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 23391109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).