5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyloxane

C29H27F3O2 — CID 77344223

IUPAC5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyloxane
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(C4CCC(C=CC)OC4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C29H27F3O2/c1-3-5-23-12-10-22(18-34-23)21-11-13-24(26(30)17-21)19-6-8-20(9-7-19)25-14-15-27(33-16-4-2)29(32)28(25)31/h3-9,11,13-15,17,22-23H,2,10,12,16,18H2,1H3
InChIKeySWGMZFQRQOKBGF-UHFFFAOYSA-N
MW464.53 g/mol
LogP7.84
Rot. Bonds7

About 5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyloxane

5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyloxane (PubChem CID 77344223) has the molecular formula C29H27F3O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyloxane.

Molecular Properties

Compound Name5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyloxane
PubChem CID77344223
Molecular FormulaC29H27F3O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyloxane
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(C4CCC(C=CC)OC4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C29H27F3O2/c1-3-5-23-12-10-22(18-34-23)21-11-13-24(26(30)17-21)19-6-8-20(9-7-19)25-14-15-27(33-16-4-2)29(32)28(25)31/h3-9,11,13-15,17,22-23H,2,10,12,16,18H2,1H3
InChIKeySWGMZFQRQOKBGF-UHFFFAOYSA-N
XLogP7.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[(E)-prop-1-enyl]oxane
CID 58021282
5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-prop-1-enyloxane
CID 91109331
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733232
5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733267
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 77345350
2-ethenyl-5-[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]-3-fluorophenyl]oxane
CID 138459509
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 88998143
5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethenyloxane
CID 126764940
5-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-methyl-1,3-dioxane
CID 143772638
5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733167

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyloxane?
The IUPAC name of 5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyloxane (CID 77344223) is 5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyloxane.
What is the SMILES notation for 5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyloxane?
The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyloxane is C=CCOc1ccc(-c2ccc(-c3ccc(C4CCC(C=CC)OC4)cc3F)cc2)c(F)c1F.
What is the InChIKey of 5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyloxane?
The InChIKey is SWGMZFQRQOKBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3O2/c1-3-5-23-12-10-22(18-34-23)21-11-13-24(26(30)17-21)19-6-8-20(9-7-19)25-14-15-27(33-16-4-2)29(32)28(25)31/h3-9,11,13-15,17,22-23H,2,10,12,16,18H2,1H3.
What are the key properties of 5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyloxane?
5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyloxane has a molecular weight of 464.53 g/mol, XLogP of 7.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyloxane is sourced from PubChem (CID 77344223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).