2-[(E)-but-2-enoxy]-5-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]oxane

C33H37F3O3 — CID 67733779

IUPAC2-[(E)-but-2-enoxy]-5-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]oxane
SMILESC/C=C/COC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCC)c(F)c4F)cc3)cc2F)CO1
InChIInChI=1S/C33H37F3O3/c1-3-5-7-8-20-37-30-17-16-28(32(35)33(30)36)24-11-9-23(10-12-24)25-13-15-27(29(34)21-25)26-14-18-31(39-22-26)38-19-6-4-2/h4,6,9-13,15-17,21,26,31H,3,5,7-8,14,18-20,22H2,1-2H3/b6-4+
InChIKeyPEKATBIOZUNGBI-GQCTYLIASA-N
MW538.65 g/mol
LogP9.21
Rot. Bonds12

About 2-[(E)-but-2-enoxy]-5-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]oxane

2-[(E)-but-2-enoxy]-5-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]oxane (PubChem CID 67733779) has the molecular formula C33H37F3O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is 2-[(E)-but-2-enoxy]-5-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]oxane.

Molecular Properties

Compound Name2-[(E)-but-2-enoxy]-5-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]oxane
PubChem CID67733779
Molecular FormulaC33H37F3O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC Name2-[(E)-but-2-enoxy]-5-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]oxane
SMILESC/C=C/COC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCC)c(F)c4F)cc3)cc2F)CO1
InChIInChI=1S/C33H37F3O3/c1-3-5-7-8-20-37-30-17-16-28(32(35)33(30)36)24-11-9-23(10-12-24)25-13-15-27(29(34)21-25)26-14-18-31(39-22-26)38-19-6-4-2/h4,6,9-13,15-17,21,26,31H,3,5,7-8,14,18-20,22H2,1-2H3/b6-4+
InChIKeyPEKATBIOZUNGBI-GQCTYLIASA-N
XLogP9.21
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 67736766
5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane
CID 77345138
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733822
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733836
5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane
CID 126764628
2,3-difluoro-1-[4-[3-fluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 77343540
5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane
CID 67733684
5-[2,3-difluoro-4-(3-fluoro-4-pentoxyphenyl)phenyl]-2-ethoxyoxane
CID 126765420
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene
CID 67730257
5-[(E)-but-2-enoxy]-2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67733015
5-but-2-enoxy-2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 77344187
2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67734984

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enoxy]-5-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]oxane?
The IUPAC name of 2-[(E)-but-2-enoxy]-5-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]oxane (CID 67733779) is 2-[(E)-but-2-enoxy]-5-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]oxane.
What is the SMILES notation for 2-[(E)-but-2-enoxy]-5-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]oxane?
The canonical SMILES for 2-[(E)-but-2-enoxy]-5-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]oxane is C/C=C/COC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCC)c(F)c4F)cc3)cc2F)CO1.
What is the InChIKey of 2-[(E)-but-2-enoxy]-5-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]oxane?
The InChIKey is PEKATBIOZUNGBI-GQCTYLIASA-N. The full InChI is InChI=1S/C33H37F3O3/c1-3-5-7-8-20-37-30-17-16-28(32(35)33(30)36)24-11-9-23(10-12-24)25-13-15-27(29(34)21-25)26-14-18-31(39-22-26)38-19-6-4-2/h4,6,9-13,15-17,21,26,31H,3,5,7-8,14,18-20,22H2,1-2H3/b6-4+.
What are the key properties of 2-[(E)-but-2-enoxy]-5-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]oxane?
2-[(E)-but-2-enoxy]-5-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]oxane has a molecular weight of 538.65 g/mol, XLogP of 9.21, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enoxy]-5-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]oxane is sourced from PubChem (CID 67733779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).