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

C21H21F3O2 — CID 126764549

IUPAC2-[4-(2,3-difluoro-4-methoxyphenyl)-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane
SMILESC/C=C/C1CCC(c2ccc(-c3ccc(OC)c(F)c3F)cc2F)OC1
InChIInChI=1S/C21H21F3O2/c1-3-4-13-5-9-18(26-12-13)16-7-6-14(11-17(16)22)15-8-10-19(25-2)21(24)20(15)23/h3-4,6-8,10-11,13,18H,5,9,12H2,1-2H3/b4-3+
InChIKeyJIDIBMGXOHPCMG-ONEGZZNKSA-N
MW362.39 g/mol
LogP5.82
Rot. Bonds4

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

2-[4-(2,3-difluoro-4-methoxyphenyl)-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane (PubChem CID 126764549) has the molecular formula C21H21F3O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-[4-(2,3-difluoro-4-methoxyphenyl)-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane.

Molecular Properties

Compound Name2-[4-(2,3-difluoro-4-methoxyphenyl)-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane
PubChem CID126764549
Molecular FormulaC21H21F3O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC Name2-[4-(2,3-difluoro-4-methoxyphenyl)-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane
SMILESC/C=C/C1CCC(c2ccc(-c3ccc(OC)c(F)c3F)cc2F)OC1
InChIInChI=1S/C21H21F3O2/c1-3-4-13-5-9-18(26-12-13)16-7-6-14(11-17(16)22)15-8-10-19(25-2)21(24)20(15)23/h3-4,6-8,10-11,13,18H,5,9,12H2,1-2H3/b4-3+
InChIKeyJIDIBMGXOHPCMG-ONEGZZNKSA-N
XLogP5.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.39
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 67732287
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
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-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-5-prop-1-enyloxane
CID 77344154
5-ethenyl-2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane
CID 126765337
2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 67734599
2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]ethyl]-5-prop-1-enyloxane
CID 76815966
2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 58535468
2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732567
2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane
CID 77344030

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-difluoro-4-methoxyphenyl)-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane?
The IUPAC name of 2-[4-(2,3-difluoro-4-methoxyphenyl)-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane (CID 126764549) is 2-[4-(2,3-difluoro-4-methoxyphenyl)-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane.
What is the SMILES notation for 2-[4-(2,3-difluoro-4-methoxyphenyl)-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane?
The canonical SMILES for 2-[4-(2,3-difluoro-4-methoxyphenyl)-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane is C/C=C/C1CCC(c2ccc(-c3ccc(OC)c(F)c3F)cc2F)OC1.
What is the InChIKey of 2-[4-(2,3-difluoro-4-methoxyphenyl)-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane?
The InChIKey is JIDIBMGXOHPCMG-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H21F3O2/c1-3-4-13-5-9-18(26-12-13)16-7-6-14(11-17(16)22)15-8-10-19(25-2)21(24)20(15)23/h3-4,6-8,10-11,13,18H,5,9,12H2,1-2H3/b4-3+.
What are the key properties of 2-[4-(2,3-difluoro-4-methoxyphenyl)-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane?
2-[4-(2,3-difluoro-4-methoxyphenyl)-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane has a molecular weight of 362.39 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-difluoro-4-methoxyphenyl)-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane is sourced from PubChem (CID 126764549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).