(2S)-5-(4-but-2-enylphenyl)-2-[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane

C31H32F4O2 — CID 91565532

IUPAC(2S)-5-(4-but-2-enylphenyl)-2-[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane
SMILESCC=CCc1ccc(C2CC[C@@H](c3ccc(-c4ccc(OCCCC)c(F)c4F)c(F)c3F)OC2)cc1
InChIInChI=1S/C31H32F4O2/c1-3-5-7-20-8-10-21(11-9-20)22-12-16-26(37-19-22)25-14-13-23(28(32)30(25)34)24-15-17-27(31(35)29(24)33)36-18-6-4-2/h3,5,8-11,13-15,17,22,26H,4,6-7,12,16,18-19H2,1-2H3/t22?,26-/m0/s1
InChIKeyMAGGBDFPEWVSMY-XGCAABAXSA-N
MW512.59 g/mol
LogP8.84
Rot. Bonds9

About (2S)-5-(4-but-2-enylphenyl)-2-[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane

(2S)-5-(4-but-2-enylphenyl)-2-[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane (PubChem CID 91565532) has the molecular formula C31H32F4O2 and a molecular weight of 512.59 g/mol. Its IUPAC name is (2S)-5-(4-but-2-enylphenyl)-2-[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane.

Molecular Properties

Compound Name(2S)-5-(4-but-2-enylphenyl)-2-[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane
PubChem CID91565532
Molecular FormulaC31H32F4O2
Molecular Weight512.59 g/mol
Exact Mass512.23
IUPAC Name(2S)-5-(4-but-2-enylphenyl)-2-[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane
SMILESCC=CCc1ccc(C2CC[C@@H](c3ccc(-c4ccc(OCCCC)c(F)c4F)c(F)c3F)OC2)cc1
InChIInChI=1S/C31H32F4O2/c1-3-5-7-20-8-10-21(11-9-20)22-12-16-26(37-19-22)25-14-13-23(28(32)30(25)34)24-15-17-27(31(35)29(24)33)36-18-6-4-2/h3,5,8-11,13-15,17,22,26H,4,6-7,12,16,18-19H2,1-2H3/t22?,26-/m0/s1
InChIKeyMAGGBDFPEWVSMY-XGCAABAXSA-N
XLogP8.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-5-(4-but-2-enylphenyl)-2-[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl]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

5-but-2-enoxy-2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 77344187
5-[(E)-but-2-enoxy]-2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67733015
2-but-1-enyl-5-[4-(4-butoxy-2,3-difluorophenyl)phenyl]oxane
CID 90823074
5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethenyloxane
CID 126764940
2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-5-prop-1-enyloxane
CID 77344154
5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-(2-fluoro-4-propylphenyl)oxane
CID 58535816
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-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
CID 67737133
1-butoxy-4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorophenyl]-2,3-difluorobenzene
CID 88856310
5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]oxane
CID 58535830
5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-prop-1-enyloxane
CID 91109331

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(4-but-2-enylphenyl)-2-[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane?
The IUPAC name of (2S)-5-(4-but-2-enylphenyl)-2-[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane (CID 91565532) is (2S)-5-(4-but-2-enylphenyl)-2-[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane.
What is the SMILES notation for (2S)-5-(4-but-2-enylphenyl)-2-[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane?
The canonical SMILES for (2S)-5-(4-but-2-enylphenyl)-2-[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane is CC=CCc1ccc(C2CC[C@@H](c3ccc(-c4ccc(OCCCC)c(F)c4F)c(F)c3F)OC2)cc1.
What is the InChIKey of (2S)-5-(4-but-2-enylphenyl)-2-[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane?
The InChIKey is MAGGBDFPEWVSMY-XGCAABAXSA-N. The full InChI is InChI=1S/C31H32F4O2/c1-3-5-7-20-8-10-21(11-9-20)22-12-16-26(37-19-22)25-14-13-23(28(32)30(25)34)24-15-17-27(31(35)29(24)33)36-18-6-4-2/h3,5,8-11,13-15,17,22,26H,4,6-7,12,16,18-19H2,1-2H3/t22?,26-/m0/s1.
What are the key properties of (2S)-5-(4-but-2-enylphenyl)-2-[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane?
(2S)-5-(4-but-2-enylphenyl)-2-[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane has a molecular weight of 512.59 g/mol, XLogP of 8.84, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(4-but-2-enylphenyl)-2-[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane is sourced from PubChem (CID 91565532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).