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

C21H22ClFO2 — CID 19019233

IUPAC2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane
SMILESCCC/C=C/C1COC(c2ccc(-c3ccc(Cl)c(F)c3)cc2)OC1
InChIInChI=1S/C21H22ClFO2/c1-2-3-4-5-15-13-24-21(25-14-15)17-8-6-16(7-9-17)18-10-11-19(22)20(23)12-18/h4-12,15,21H,2-3,13-14H2,1H3/b5-4+
InChIKeyRNQVEKNMUFKUBN-SNAWJCMRSA-N
MW360.86 g/mol
LogP6.16
Rot. Bonds5

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

2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane (PubChem CID 19019233) has the molecular formula C21H22ClFO2 and a molecular weight of 360.86 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane
PubChem CID19019233
Molecular FormulaC21H22ClFO2
Molecular Weight360.86 g/mol
Exact Mass360.13
IUPAC Name2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane
SMILESCCC/C=C/C1COC(c2ccc(-c3ccc(Cl)c(F)c3)cc2)OC1
InChIInChI=1S/C21H22ClFO2/c1-2-3-4-5-15-13-24-21(25-14-15)17-8-6-16(7-9-17)18-10-11-19(22)20(23)12-18/h4-12,15,21H,2-3,13-14H2,1H3/b5-4+
InChIKeyRNQVEKNMUFKUBN-SNAWJCMRSA-N
XLogP6.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.86
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane?
The IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane (CID 19019233) is 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane?
The canonical SMILES for 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane is CCC/C=C/C1COC(c2ccc(-c3ccc(Cl)c(F)c3)cc2)OC1.
What is the InChIKey of 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane?
The InChIKey is RNQVEKNMUFKUBN-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H22ClFO2/c1-2-3-4-5-15-13-24-21(25-14-15)17-8-6-16(7-9-17)18-10-11-19(22)20(23)12-18/h4-12,15,21H,2-3,13-14H2,1H3/b5-4+.
What are the key properties of 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane?
2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane has a molecular weight of 360.86 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane is sourced from PubChem (CID 19019233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).