5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane

C28H26F4O — CID 77344348

IUPAC5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane
SMILESCC=CC1CCC(c2ccc(-c3ccc(-c4ccc(CC)c(F)c4F)cc3)c(F)c2F)CO1
InChIInChI=1S/C28H26F4O/c1-3-5-21-12-10-20(16-33-21)24-15-14-23(27(31)28(24)32)19-8-6-18(7-9-19)22-13-11-17(4-2)25(29)26(22)30/h3,5-9,11,13-15,20-21H,4,10,12,16H2,1-2H3
InChIKeyGQHQJLWXKUNZDA-UHFFFAOYSA-N
MW454.51 g/mol
LogP7.98
Rot. Bonds5

About 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane

5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane (PubChem CID 77344348) has the molecular formula C28H26F4O and a molecular weight of 454.51 g/mol. Its IUPAC name is 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane.

Molecular Properties

Compound Name5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane
PubChem CID77344348
Molecular FormulaC28H26F4O
Molecular Weight454.51 g/mol
Exact Mass454.19
IUPAC Name5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane
SMILESCC=CC1CCC(c2ccc(-c3ccc(-c4ccc(CC)c(F)c4F)cc3)c(F)c2F)CO1
InChIInChI=1S/C28H26F4O/c1-3-5-21-12-10-20(16-33-21)24-15-14-23(27(31)28(24)32)19-8-6-18(7-9-19)22-13-11-17(4-2)25(29)26(22)30/h3,5-9,11,13-15,20-21H,4,10,12,16H2,1-2H3
InChIKeyGQHQJLWXKUNZDA-UHFFFAOYSA-N
XLogP7.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyloxane
CID 77344287
5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-propyl-1,3-dioxane
CID 67736869
5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-[(E)-prop-1-enyl]oxane
CID 126765211
CID 88998326
CID 88998326
5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-prop-1-enyloxane
CID 91109331
5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[(E)-prop-1-enyl]oxane
CID 58021282
2-[4-[2,3-difluoro-4-(6-prop-1-enyloxan-3-yl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 76816033
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
CID 67737125
5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyl-1,3-dioxane
CID 77345268
5-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 67733920

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane?
The IUPAC name of 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane (CID 77344348) is 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane.
What is the SMILES notation for 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane?
The canonical SMILES for 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane is CC=CC1CCC(c2ccc(-c3ccc(-c4ccc(CC)c(F)c4F)cc3)c(F)c2F)CO1.
What is the InChIKey of 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane?
The InChIKey is GQHQJLWXKUNZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4O/c1-3-5-21-12-10-20(16-33-21)24-15-14-23(27(31)28(24)32)19-8-6-18(7-9-19)22-13-11-17(4-2)25(29)26(22)30/h3,5-9,11,13-15,20-21H,4,10,12,16H2,1-2H3.
What are the key properties of 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane?
5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane has a molecular weight of 454.51 g/mol, XLogP of 7.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane is sourced from PubChem (CID 77344348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).