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

C27H25F3O2 — CID 67732287

IUPAC2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]oxane
SMILESC/C=C/C1CCC(c2ccc(-c3ccc(-c4ccc(OC)c(F)c4F)cc3)c(F)c2)OC1
InChIInChI=1S/C27H25F3O2/c1-3-4-17-5-13-24(32-16-17)20-10-11-21(23(28)15-20)18-6-8-19(9-7-18)22-12-14-25(31-2)27(30)26(22)29/h3-4,6-12,14-15,17,24H,5,13,16H2,1-2H3/b4-3+
InChIKeyXZXLVEQCEMDOFE-ONEGZZNKSA-N
MW438.49 g/mol
LogP7.49
Rot. Bonds5

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

2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]oxane (PubChem CID 67732287) has the molecular formula C27H25F3O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]oxane.

Molecular Properties

Compound Name2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]oxane
PubChem CID67732287
Molecular FormulaC27H25F3O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Name2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]oxane
SMILESC/C=C/C1CCC(c2ccc(-c3ccc(-c4ccc(OC)c(F)c4F)cc3)c(F)c2)OC1
InChIInChI=1S/C27H25F3O2/c1-3-4-17-5-13-24(32-16-17)20-10-11-21(23(28)15-20)18-6-8-19(9-7-18)22-12-14-25(31-2)27(30)26(22)29/h3-4,6-12,14-15,17,24H,5,13,16H2,1-2H3/b4-3+
InChIKeyXZXLVEQCEMDOFE-ONEGZZNKSA-N
XLogP7.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 57.49
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

2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 67734599
2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane
CID 77344030
2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane
CID 77344034
2-[4-(2,3-difluoro-4-methoxyphenyl)-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 126764549
2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 67732599
2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]-4-methoxybenzene
CID 67730409
2,3-difluoro-1-[4-[3-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]phenyl]-4-methoxybenzene
CID 77343518
CID 88998272
CID 88998272
2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-[(E)-prop-1-enyl]oxane
CID 90179603
5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane
CID 77345099
2-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]-5-ethenyloxane
CID 88998363
2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-5-prop-1-enyloxane
CID 77344154

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]oxane?
The IUPAC name of 2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]oxane (CID 67732287) is 2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]oxane.
What is the SMILES notation for 2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]oxane?
The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]oxane is C/C=C/C1CCC(c2ccc(-c3ccc(-c4ccc(OC)c(F)c4F)cc3)c(F)c2)OC1.
What is the InChIKey of 2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]oxane?
The InChIKey is XZXLVEQCEMDOFE-ONEGZZNKSA-N. The full InChI is InChI=1S/C27H25F3O2/c1-3-4-17-5-13-24(32-16-17)20-10-11-21(23(28)15-20)18-6-8-19(9-7-18)22-12-14-25(31-2)27(30)26(22)29/h3-4,6-12,14-15,17,24H,5,13,16H2,1-2H3/b4-3+.
What are the key properties of 2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]oxane?
2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]oxane has a molecular weight of 438.49 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]oxane is sourced from PubChem (CID 67732287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).