2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)-3-fluorophenyl]-5-(ethoxymethyl)oxane

C23H25F3O3 — CID 126764826

IUPAC2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)-3-fluorophenyl]-5-(ethoxymethyl)oxane
SMILESC=CCOc1ccc(-c2ccc(C3CCC(COCC)CO3)cc2F)c(F)c1F
InChIInChI=1S/C23H25F3O3/c1-3-11-28-21-10-8-18(22(25)23(21)26)17-7-6-16(12-19(17)24)20-9-5-15(14-29-20)13-27-4-2/h3,6-8,10,12,15,20H,1,4-5,9,11,13-14H2,2H3
InChIKeyUHAGXYVSJMGTKR-UHFFFAOYSA-N
MW406.44 g/mol
LogP5.84
Rot. Bonds8

About 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)-3-fluorophenyl]-5-(ethoxymethyl)oxane

2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)-3-fluorophenyl]-5-(ethoxymethyl)oxane (PubChem CID 126764826) has the molecular formula C23H25F3O3 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)-3-fluorophenyl]-5-(ethoxymethyl)oxane.

Molecular Properties

Compound Name2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)-3-fluorophenyl]-5-(ethoxymethyl)oxane
PubChem CID126764826
Molecular FormulaC23H25F3O3
Molecular Weight406.44 g/mol
Exact Mass406.18
IUPAC Name2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)-3-fluorophenyl]-5-(ethoxymethyl)oxane
SMILESC=CCOc1ccc(-c2ccc(C3CCC(COCC)CO3)cc2F)c(F)c1F
InChIInChI=1S/C23H25F3O3/c1-3-11-28-21-10-8-18(22(25)23(21)26)17-7-6-16(12-19(17)24)20-9-5-15(14-29-20)13-27-4-2/h3,6-8,10,12,15,20H,1,4-5,9,11,13-14H2,2H3
InChIKeyUHAGXYVSJMGTKR-UHFFFAOYSA-N
XLogP5.84
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]oxane
CID 67732420
2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane
CID 126764815
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane
CID 67732396
2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-(ethoxymethyl)oxane
CID 126765361
5-butoxy-2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]oxane
CID 126764777
2-[4-[4-[2,3-difluoro-4-[(E)-pent-2-enoxy]phenyl]phenyl]-3-fluorophenyl]-5-pentyloxane
CID 67732465
2-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)-3-fluorophenyl]-5-(2-methoxyethyl)oxane;2-[4-[2,3-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-fluorophenyl]-5-(2-methoxyethyl)oxane;2-[4-(2,3-difluoro-4-propylphenyl)-3-fluorophenyl]-5-(2-methoxyethyl)oxane;2-[4-(2,3-difluoro-4-propylphenyl)-3-fluorophenyl]-5-pentyloxane;2-[4-(2,3-difluoro-4-propylphenyl)-3-fluorophenyl]-5-(propoxymethyl)oxane;2-[4-(2,3-difluoro-4-propylphenyl)-3-fluorophenyl]-5-propyloxane;2-[4-(4-ethenyl-2,3-difluorophenyl)-3-fluorophenyl]-5-(propoxymethyl)oxane;2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-(2-ethoxyethyl)oxane;2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-(ethoxymethyl)oxane
CID 157176510
2-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-(2-methoxyethyl)oxane;5-butoxy-2-[4-(4-ethenyl-2,3-difluorophenyl)-3-fluorophenyl]oxane;2-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)-3-fluorophenyl]-5-propoxyoxane;2-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)-3-fluorophenyl]-5-propyloxane;2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)-3-fluorophenyl]-5-(ethoxymethyl)oxane;2-[4-[2,3-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-fluorophenyl]-5-(ethoxymethyl)oxane;2-[4-(2,3-difluoro-4-propylphenyl)-3-fluorophenyl]-5-(2-ethoxyethyl)oxane;2-[4-(2,3-difluoro-4-propylphenyl)-3-fluorophenyl]-5-(methoxymethyl)oxane;2-[4-(4-ethenyl-2,3-difluorophenyl)-3-fluorophenyl]-5-(2-ethoxyethyl)oxane;2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-(propoxymethyl)oxane
CID 161200746
CID 89045817
CID 89045817
2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-(propoxymethyl)oxane
CID 126765084
5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethenyloxane
CID 126764940
2-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenyl]-5-ethoxyoxane
CID 126764737

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)-3-fluorophenyl]-5-(ethoxymethyl)oxane?
The IUPAC name of 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)-3-fluorophenyl]-5-(ethoxymethyl)oxane (CID 126764826) is 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)-3-fluorophenyl]-5-(ethoxymethyl)oxane.
What is the SMILES notation for 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)-3-fluorophenyl]-5-(ethoxymethyl)oxane?
The canonical SMILES for 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)-3-fluorophenyl]-5-(ethoxymethyl)oxane is C=CCOc1ccc(-c2ccc(C3CCC(COCC)CO3)cc2F)c(F)c1F.
What is the InChIKey of 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)-3-fluorophenyl]-5-(ethoxymethyl)oxane?
The InChIKey is UHAGXYVSJMGTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O3/c1-3-11-28-21-10-8-18(22(25)23(21)26)17-7-6-16(12-19(17)24)20-9-5-15(14-29-20)13-27-4-2/h3,6-8,10,12,15,20H,1,4-5,9,11,13-14H2,2H3.
What are the key properties of 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)-3-fluorophenyl]-5-(ethoxymethyl)oxane?
2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)-3-fluorophenyl]-5-(ethoxymethyl)oxane has a molecular weight of 406.44 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)-3-fluorophenyl]-5-(ethoxymethyl)oxane is sourced from PubChem (CID 126764826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).