2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane

C27H23F3O2 — CID 139858013

IUPAC2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
SMILESC/C=C/CCC1COC(c2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)OC1
InChIInChI=1S/C27H23F3O2/c1-2-3-4-5-19-16-31-27(32-17-19)22-11-10-20(24(28)14-22)8-6-18-7-9-21-13-25(29)26(30)15-23(21)12-18/h2-3,7,9-15,19,27H,4-5,16-17H2,1H3/b3-2+
InChIKeyOHCZXOFXDDBQJC-NSCUHMNNSA-N
MW436.47 g/mol
LogP6.67
Rot. Bonds4

About 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane

2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane (PubChem CID 139858013) has the molecular formula C27H23F3O2 and a molecular weight of 436.47 g/mol. Its IUPAC name is 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
PubChem CID139858013
Molecular FormulaC27H23F3O2
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
SMILESC/C=C/CCC1COC(c2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)OC1
InChIInChI=1S/C27H23F3O2/c1-2-3-4-5-19-16-31-27(32-17-19)22-11-10-20(24(28)14-22)8-6-18-7-9-21-13-25(29)26(30)15-23(21)12-18/h2-3,7,9-15,19,27H,4-5,16-17H2,1H3/b3-2+
InChIKeyOHCZXOFXDDBQJC-NSCUHMNNSA-N
XLogP6.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-(2-methoxyethyl)-1,3-dioxane
CID 139859289
2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 139858514
2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane
CID 139858223
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 139859068
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-(3-methoxypropyl)-1,3-dioxane
CID 139857651
2,3-difluoro-6-[2-[2,3,5,6-tetrafluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]naphthalene
CID 139854194
2-[3,5-difluoro-4-(fluoromethyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 70950758
2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 70950737
5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethynyl]-3,5-difluorophenyl]-1,3-dioxane
CID 67851198
5-[(E)-pent-3-enyl]-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane
CID 139858925
2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]-1,3-dioxane
CID 20653916
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine
CID 139858561

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
The IUPAC name of 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane (CID 139858013) is 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
The canonical SMILES for 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane is C/C=C/CCC1COC(c2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)OC1.
What is the InChIKey of 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
The InChIKey is OHCZXOFXDDBQJC-NSCUHMNNSA-N. The full InChI is InChI=1S/C27H23F3O2/c1-2-3-4-5-19-16-31-27(32-17-19)22-11-10-20(24(28)14-22)8-6-18-7-9-21-13-25(29)26(30)15-23(21)12-18/h2-3,7,9-15,19,27H,4-5,16-17H2,1H3/b3-2+.
What are the key properties of 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane has a molecular weight of 436.47 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane is sourced from PubChem (CID 139858013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).