2-[4-[4-(4-but-2-enyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-ethyloxane

C29H28F4O — CID 77344166

IUPAC2-[4-[4-(4-but-2-enyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-ethyloxane
SMILESCC=CCc1ccc(-c2ccc(-c3ccc(C4CCC(CC)CO4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C29H28F4O/c1-3-5-6-21-12-13-22(27(31)26(21)30)19-8-10-20(11-9-19)23-14-15-24(29(33)28(23)32)25-16-7-18(4-2)17-34-25/h3,5,8-15,18,25H,4,6-7,16-17H2,1-2H3
InChIKeyJSILFRZVYMGUEO-UHFFFAOYSA-N
MW468.53 g/mol
LogP8.57
Rot. Bonds6

About 2-[4-[4-(4-but-2-enyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-ethyloxane

2-[4-[4-(4-but-2-enyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-ethyloxane (PubChem CID 77344166) has the molecular formula C29H28F4O and a molecular weight of 468.53 g/mol. Its IUPAC name is 2-[4-[4-(4-but-2-enyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-ethyloxane.

Molecular Properties

Compound Name2-[4-[4-(4-but-2-enyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-ethyloxane
PubChem CID77344166
Molecular FormulaC29H28F4O
Molecular Weight468.53 g/mol
Exact Mass468.21
IUPAC Name2-[4-[4-(4-but-2-enyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-ethyloxane
SMILESCC=CCc1ccc(-c2ccc(-c3ccc(C4CCC(CC)CO4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C29H28F4O/c1-3-5-6-21-12-13-22(27(31)26(21)30)19-8-10-20(11-9-19)23-14-15-24(29(33)28(23)32)25-16-7-18(4-2)17-34-25/h3,5,8-15,18,25H,4,6-7,16-17H2,1-2H3
InChIKeyJSILFRZVYMGUEO-UHFFFAOYSA-N
XLogP8.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(4-but-2-enyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-ethyloxane 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

5-butyl-2-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorophenyl]oxane
CID 67733078
2-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-5-ethyloxane
CID 126765240
2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-5-[[(E)-prop-1-enoxy]methyl]oxane
CID 67732866
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 67732738
5-but-3-enyl-2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67732985
2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane
CID 70820703
2-[2,3-difluoro-4-(4-fluorophenyl)phenyl]-5-propyloxane
CID 118593500
2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-5-ethyloxane
CID 126764455
2-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 67732851
2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-5-heptyloxane
CID 67732692
2-[4-[4-[2-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88963675
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane
CID 70866970

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-but-2-enyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-ethyloxane?
The IUPAC name of 2-[4-[4-(4-but-2-enyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-ethyloxane (CID 77344166) is 2-[4-[4-(4-but-2-enyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-ethyloxane.
What is the SMILES notation for 2-[4-[4-(4-but-2-enyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-ethyloxane?
The canonical SMILES for 2-[4-[4-(4-but-2-enyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-ethyloxane is CC=CCc1ccc(-c2ccc(-c3ccc(C4CCC(CC)CO4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 2-[4-[4-(4-but-2-enyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-ethyloxane?
The InChIKey is JSILFRZVYMGUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4O/c1-3-5-6-21-12-13-22(27(31)26(21)30)19-8-10-20(11-9-19)23-14-15-24(29(33)28(23)32)25-16-7-18(4-2)17-34-25/h3,5,8-15,18,25H,4,6-7,16-17H2,1-2H3.
What are the key properties of 2-[4-[4-(4-but-2-enyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-ethyloxane?
2-[4-[4-(4-but-2-enyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-ethyloxane has a molecular weight of 468.53 g/mol, XLogP of 8.57, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-but-2-enyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-ethyloxane is sourced from PubChem (CID 77344166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).