5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-prop-2-enylpyrimidine

C21H16F4N2O — CID 20621804

IUPAC5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-prop-2-enylpyrimidine
SMILESC=CCc1ncc(-c2ccc(-c3ccc(OCC)c(F)c3F)c(F)c2F)cn1
InChIInChI=1S/C21H16F4N2O/c1-3-5-17-26-10-12(11-27-17)13-6-7-14(19(23)18(13)22)15-8-9-16(28-4-2)21(25)20(15)24/h3,6-11H,1,4-5H2,2H3
InChIKeyOKJRZYHGOZQWCB-UHFFFAOYSA-N
MW388.36 g/mol
LogP5.49
Rot. Bonds6

About 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-prop-2-enylpyrimidine

5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-prop-2-enylpyrimidine (PubChem CID 20621804) has the molecular formula C21H16F4N2O and a molecular weight of 388.36 g/mol. Its IUPAC name is 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-prop-2-enylpyrimidine.

Molecular Properties

Compound Name5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-prop-2-enylpyrimidine
PubChem CID20621804
Molecular FormulaC21H16F4N2O
Molecular Weight388.36 g/mol
Exact Mass388.12
IUPAC Name5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-prop-2-enylpyrimidine
SMILESC=CCc1ncc(-c2ccc(-c3ccc(OCC)c(F)c3F)c(F)c2F)cn1
InChIInChI=1S/C21H16F4N2O/c1-3-5-17-26-10-12(11-27-17)13-6-7-14(19(23)18(13)22)15-8-9-16(28-4-2)21(25)20(15)24/h3,6-11H,1,4-5H2,2H3
InChIKeyOKJRZYHGOZQWCB-UHFFFAOYSA-N
XLogP5.49
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.36
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607362
1-ethoxy-2,3-difluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)benzene
CID 118191513
1-ethoxy-2,3-difluoro-4-(3-fluorophenyl)benzene
CID 22008080
1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607241
1-(2,3-difluoro-4-methoxyphenyl)-2,3-difluoro-4-prop-2-enoxybenzene
CID 118191628
5-ethenyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane
CID 67735388
2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]-5-methylpyrimidine
CID 143773181
1-[4-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607090
2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]-5-propylpyrimidine
CID 67732794
5-(4-ethenylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane
CID 58021231
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730326
1-ethoxy-2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)benzene
CID 118191581

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-prop-2-enylpyrimidine?
The IUPAC name of 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-prop-2-enylpyrimidine (CID 20621804) is 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-prop-2-enylpyrimidine.
What is the SMILES notation for 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-prop-2-enylpyrimidine?
The canonical SMILES for 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-prop-2-enylpyrimidine is C=CCc1ncc(-c2ccc(-c3ccc(OCC)c(F)c3F)c(F)c2F)cn1.
What is the InChIKey of 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-prop-2-enylpyrimidine?
The InChIKey is OKJRZYHGOZQWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N2O/c1-3-5-17-26-10-12(11-27-17)13-6-7-14(19(23)18(13)22)15-8-9-16(28-4-2)21(25)20(15)24/h3,6-11H,1,4-5H2,2H3.
What are the key properties of 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-prop-2-enylpyrimidine?
5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-prop-2-enylpyrimidine has a molecular weight of 388.36 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-prop-2-enylpyrimidine is sourced from PubChem (CID 20621804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).