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

C19H18ClFO2 — CID 19019256

IUPAC2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C/C1COC(c2ccc(-c3ccc(Cl)c(F)c3)cc2)OC1
InChIInChI=1S/C19H18ClFO2/c1-2-3-13-11-22-19(23-12-13)15-6-4-14(5-7-15)16-8-9-17(20)18(21)10-16/h2-10,13,19H,11-12H2,1H3/b3-2+
InChIKeyGTPQWCHYPAINOR-NSCUHMNNSA-N
MW332.80 g/mol
LogP5.38
Rot. Bonds3

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

2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane (PubChem CID 19019256) has the molecular formula C19H18ClFO2 and a molecular weight of 332.80 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
PubChem CID19019256
Molecular FormulaC19H18ClFO2
Molecular Weight332.80 g/mol
Exact Mass332.10
IUPAC Name2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C/C1COC(c2ccc(-c3ccc(Cl)c(F)c3)cc2)OC1
InChIInChI=1S/C19H18ClFO2/c1-2-3-13-11-22-19(23-12-13)15-6-4-14(5-7-15)16-8-9-17(20)18(21)10-16/h2-10,13,19H,11-12H2,1H3/b3-2+
InChIKeyGTPQWCHYPAINOR-NSCUHMNNSA-N
XLogP5.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.80
LogP ≤ 55.38
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)-prop-1-enyl]-1,3-dioxane?
The IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane (CID 19019256) is 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
The canonical SMILES for 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane is C/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)-prop-1-enyl]-1,3-dioxane?
The InChIKey is GTPQWCHYPAINOR-NSCUHMNNSA-N. The full InChI is InChI=1S/C19H18ClFO2/c1-2-3-13-11-22-19(23-12-13)15-6-4-14(5-7-15)16-8-9-17(20)18(21)10-16/h2-10,13,19H,11-12H2,1H3/b3-2+.
What are the key properties of 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane has a molecular weight of 332.80 g/mol, XLogP of 5.38, 3 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)-prop-1-enyl]-1,3-dioxane is sourced from PubChem (CID 19019256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).