5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-[(E)-prop-1-enyl]oxane

C23H25F3O — CID 126765211

IUPAC5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-[(E)-prop-1-enyl]oxane
SMILESC/C=C/C1CCC(c2ccc(-c3ccc(CCC)cc3F)c(F)c2F)CO1
InChIInChI=1S/C23H25F3O/c1-3-5-15-7-10-19(21(24)13-15)20-12-11-18(22(25)23(20)26)16-8-9-17(6-4-2)27-14-16/h4,6-7,10-13,16-17H,3,5,8-9,14H2,1-2H3/b6-4+
InChIKeyIKWCZBQNSRJOEB-GQCTYLIASA-N
MW374.45 g/mol
LogP6.56
Rot. Bonds5

About 5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-[(E)-prop-1-enyl]oxane

5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-[(E)-prop-1-enyl]oxane (PubChem CID 126765211) has the molecular formula C23H25F3O and a molecular weight of 374.45 g/mol. Its IUPAC name is 5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-[(E)-prop-1-enyl]oxane.

Molecular Properties

Compound Name5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-[(E)-prop-1-enyl]oxane
PubChem CID126765211
Molecular FormulaC23H25F3O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-[(E)-prop-1-enyl]oxane
SMILESC/C=C/C1CCC(c2ccc(-c3ccc(CCC)cc3F)c(F)c2F)CO1
InChIInChI=1S/C23H25F3O/c1-3-5-15-7-10-19(21(24)13-15)20-12-11-18(22(25)23(20)26)16-8-9-17(6-4-2)27-14-16/h4,6-7,10-13,16-17H,3,5,8-9,14H2,1-2H3/b6-4+
InChIKeyIKWCZBQNSRJOEB-GQCTYLIASA-N
XLogP6.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.45
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-(propoxymethyl)oxane
CID 126765229
2-[4-[2,3-difluoro-4-(6-prop-1-enyloxan-3-yl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 76816033
5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane
CID 77344348
5-[4-[2,3-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-ethenyloxane
CID 58535362
5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-(2-fluoro-4-propylphenyl)oxane
CID 58535816
5-[4-(4-butyl-2-fluorophenyl)-2,3-difluorophenyl]-2-propoxyoxane
CID 126765173
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-3-fluorophenyl]-2-prop-1-enyloxane
CID 76816020
5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-[(E)-prop-1-enyl]oxane
CID 126764951
2-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-5-ethenyloxane
CID 126765062
5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane
CID 77344365
5-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]oxane
CID 67734069
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyloxane
CID 77344287

Frequently Asked Questions

What is the IUPAC name of 5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-[(E)-prop-1-enyl]oxane?
The IUPAC name of 5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-[(E)-prop-1-enyl]oxane (CID 126765211) is 5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-[(E)-prop-1-enyl]oxane.
What is the SMILES notation for 5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-[(E)-prop-1-enyl]oxane?
The canonical SMILES for 5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-[(E)-prop-1-enyl]oxane is C/C=C/C1CCC(c2ccc(-c3ccc(CCC)cc3F)c(F)c2F)CO1.
What is the InChIKey of 5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-[(E)-prop-1-enyl]oxane?
The InChIKey is IKWCZBQNSRJOEB-GQCTYLIASA-N. The full InChI is InChI=1S/C23H25F3O/c1-3-5-15-7-10-19(21(24)13-15)20-12-11-18(22(25)23(20)26)16-8-9-17(6-4-2)27-14-16/h4,6-7,10-13,16-17H,3,5,8-9,14H2,1-2H3/b6-4+.
What are the key properties of 5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-[(E)-prop-1-enyl]oxane?
5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-[(E)-prop-1-enyl]oxane has a molecular weight of 374.45 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-[(E)-prop-1-enyl]oxane is sourced from PubChem (CID 126765211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).