2-[2-[4-(4-chloro-3-fluorophenyl)phenyl]ethynyl]-5-pent-4-enyl-1,3-dioxane

C23H22ClFO2 — CID 19386475

IUPAC2-[2-[4-(4-chloro-3-fluorophenyl)phenyl]ethynyl]-5-pent-4-enyl-1,3-dioxane
SMILESC=CCCCC1COC(C#Cc2ccc(-c3ccc(Cl)c(F)c3)cc2)OC1
InChIInChI=1S/C23H22ClFO2/c1-2-3-4-5-18-15-26-23(27-16-18)13-8-17-6-9-19(10-7-17)20-11-12-21(24)22(25)14-20/h2,6-7,9-12,14,18,23H,1,3-5,15-16H2
InChIKeyIXSKUJYEFGKRJE-UHFFFAOYSA-N
MW384.88 g/mol
LogP5.84
Rot. Bonds5

About 2-[2-[4-(4-chloro-3-fluorophenyl)phenyl]ethynyl]-5-pent-4-enyl-1,3-dioxane

2-[2-[4-(4-chloro-3-fluorophenyl)phenyl]ethynyl]-5-pent-4-enyl-1,3-dioxane (PubChem CID 19386475) has the molecular formula C23H22ClFO2 and a molecular weight of 384.88 g/mol. Its IUPAC name is 2-[2-[4-(4-chloro-3-fluorophenyl)phenyl]ethynyl]-5-pent-4-enyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[4-(4-chloro-3-fluorophenyl)phenyl]ethynyl]-5-pent-4-enyl-1,3-dioxane
PubChem CID19386475
Molecular FormulaC23H22ClFO2
Molecular Weight384.88 g/mol
Exact Mass384.13
IUPAC Name2-[2-[4-(4-chloro-3-fluorophenyl)phenyl]ethynyl]-5-pent-4-enyl-1,3-dioxane
SMILESC=CCCCC1COC(C#Cc2ccc(-c3ccc(Cl)c(F)c3)cc2)OC1
InChIInChI=1S/C23H22ClFO2/c1-2-3-4-5-18-15-26-23(27-16-18)13-8-17-6-9-19(10-7-17)20-11-12-21(24)22(25)14-20/h2,6-7,9-12,14,18,23H,1,3-5,15-16H2
InChIKeyIXSKUJYEFGKRJE-UHFFFAOYSA-N
XLogP5.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.88
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-chloro-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene
CID 19386284
1,2-difluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene
CID 19386448
5-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chlorophenyl)pyridine
CID 19386471
5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chloro-3-fluorophenyl)pyrimidine
CID 57109869
4-[4-[2-(4-but-3-enylcyclohexyl)ethynyl]phenyl]-1,2-difluorobenzene
CID 19386421
4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene
CID 70210129
4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene
CID 54507419
5-but-3-enyl-2-(4-prop-1-ynylphenyl)-1,3-dioxane
CID 19781293
5-hex-5-enyl-2-[4-(4-methylphenyl)phenyl]-1,3-dioxane
CID 59498812
2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethynyl]pyridine
CID 19386236
5-but-3-enyl-2-(4-chlorophenyl)-1,3-dioxane
CID 18652891
2-[4-(4-chlorophenyl)cyclohexyl]-5-pent-4-enyl-1,3-dioxane
CID 18652901

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chloro-3-fluorophenyl)phenyl]ethynyl]-5-pent-4-enyl-1,3-dioxane?
The IUPAC name of 2-[2-[4-(4-chloro-3-fluorophenyl)phenyl]ethynyl]-5-pent-4-enyl-1,3-dioxane (CID 19386475) is 2-[2-[4-(4-chloro-3-fluorophenyl)phenyl]ethynyl]-5-pent-4-enyl-1,3-dioxane.
What is the SMILES notation for 2-[2-[4-(4-chloro-3-fluorophenyl)phenyl]ethynyl]-5-pent-4-enyl-1,3-dioxane?
The canonical SMILES for 2-[2-[4-(4-chloro-3-fluorophenyl)phenyl]ethynyl]-5-pent-4-enyl-1,3-dioxane is C=CCCCC1COC(C#Cc2ccc(-c3ccc(Cl)c(F)c3)cc2)OC1.
What is the InChIKey of 2-[2-[4-(4-chloro-3-fluorophenyl)phenyl]ethynyl]-5-pent-4-enyl-1,3-dioxane?
The InChIKey is IXSKUJYEFGKRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFO2/c1-2-3-4-5-18-15-26-23(27-16-18)13-8-17-6-9-19(10-7-17)20-11-12-21(24)22(25)14-20/h2,6-7,9-12,14,18,23H,1,3-5,15-16H2.
What are the key properties of 2-[2-[4-(4-chloro-3-fluorophenyl)phenyl]ethynyl]-5-pent-4-enyl-1,3-dioxane?
2-[2-[4-(4-chloro-3-fluorophenyl)phenyl]ethynyl]-5-pent-4-enyl-1,3-dioxane has a molecular weight of 384.88 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chloro-3-fluorophenyl)phenyl]ethynyl]-5-pent-4-enyl-1,3-dioxane is sourced from PubChem (CID 19386475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).