2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyloxane

C28H25F3O2 — CID 70820798

IUPAC2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyloxane
SMILESCCOc1ccc(-c2ccc(-c3ccc(C#CC4CCC(C)CO4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C28H25F3O2/c1-3-32-26-15-14-24(27(30)28(26)31)21-9-7-20(8-10-21)23-13-6-19(16-25(23)29)5-12-22-11-4-18(2)17-33-22/h6-10,13-16,18,22H,3-4,11,17H2,1-2H3
InChIKeyYFZNOAPBBGHWNF-UHFFFAOYSA-N
MW450.50 g/mol
LogP7.00
Rot. Bonds4

About 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyloxane

2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyloxane (PubChem CID 70820798) has the molecular formula C28H25F3O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyloxane.

Molecular Properties

Compound Name2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyloxane
PubChem CID70820798
Molecular FormulaC28H25F3O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC Name2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyloxane
SMILESCCOc1ccc(-c2ccc(-c3ccc(C#CC4CCC(C)CO4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C28H25F3O2/c1-3-32-26-15-14-24(27(30)28(26)31)21-9-7-20(8-10-21)23-13-6-19(16-25(23)29)5-12-22-11-4-18(2)17-33-22/h6-10,13-16,18,22H,3-4,11,17H2,1-2H3
InChIKeyYFZNOAPBBGHWNF-UHFFFAOYSA-N
XLogP7.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 88998272
CID 88998272
2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethynyl]-5-heptyloxane
CID 67740517
2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]ethyl]-5-methyloxane
CID 70866846
2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 145449238
CID 89045817
CID 89045817
2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]oxetane
CID 67957771
(6-methyloxan-3-yl) 4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorobenzoate
CID 143772826
2-[[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenoxy]methyl]-5-methyloxane
CID 145301371
5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-2-propyl-1,3-dioxane
CID 67735765
1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene
CID 143772822
2-[4-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
CID 88998526
2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-5-methyloxane
CID 70820693

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyloxane?
The IUPAC name of 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyloxane (CID 70820798) is 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyloxane.
What is the SMILES notation for 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyloxane?
The canonical SMILES for 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyloxane is CCOc1ccc(-c2ccc(-c3ccc(C#CC4CCC(C)CO4)cc3F)cc2)c(F)c1F.
What is the InChIKey of 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyloxane?
The InChIKey is YFZNOAPBBGHWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3O2/c1-3-32-26-15-14-24(27(30)28(26)31)21-9-7-20(8-10-21)23-13-6-19(16-25(23)29)5-12-22-11-4-18(2)17-33-22/h6-10,13-16,18,22H,3-4,11,17H2,1-2H3.
What are the key properties of 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyloxane?
2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyloxane has a molecular weight of 450.50 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]ethynyl]-5-methyloxane is sourced from PubChem (CID 70820798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).