1-[2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2,3-difluoro-4-(4-propylphenyl)benzene

C26H20F4O — CID 141431831

IUPAC1-[2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2,3-difluoro-4-(4-propylphenyl)benzene
SMILESC=CCOc1ccc(C#Cc2ccc(-c3ccc(CCC)cc3)c(F)c2F)c(F)c1F
InChIInChI=1S/C26H20F4O/c1-3-5-17-6-8-18(9-7-17)21-14-12-19(23(27)25(21)29)10-11-20-13-15-22(31-16-4-2)26(30)24(20)28/h4,6-9,12-15H,2-3,5,16H2,1H3
InChIKeyQRKOZCCLTYUBBR-UHFFFAOYSA-N
MW424.44 g/mol
LogP6.83
Rot. Bonds6

About 1-[2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2,3-difluoro-4-(4-propylphenyl)benzene

1-[2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2,3-difluoro-4-(4-propylphenyl)benzene (PubChem CID 141431831) has the molecular formula C26H20F4O and a molecular weight of 424.44 g/mol. Its IUPAC name is 1-[2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2,3-difluoro-4-(4-propylphenyl)benzene.

Molecular Properties

Compound Name1-[2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2,3-difluoro-4-(4-propylphenyl)benzene
PubChem CID141431831
Molecular FormulaC26H20F4O
Molecular Weight424.44 g/mol
Exact Mass424.15
IUPAC Name1-[2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2,3-difluoro-4-(4-propylphenyl)benzene
SMILESC=CCOc1ccc(C#Cc2ccc(-c3ccc(CCC)cc3)c(F)c2F)c(F)c1F
InChIInChI=1S/C26H20F4O/c1-3-5-17-6-8-18(9-7-17)21-14-12-19(23(27)25(21)29)10-11-20-13-15-22(31-16-4-2)26(30)24(20)28/h4,6-9,12-15H,2-3,5,16H2,1H3
InChIKeyQRKOZCCLTYUBBR-UHFFFAOYSA-N
XLogP6.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.44
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]-5-propylpyrimidine
CID 67732794
1-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,3-difluoro-4-prop-2-enoxybenzene
CID 102290250
1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607362
1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene
CID 20621671
1-[2-(4-but-3-enylphenyl)ethynyl]-4-ethoxy-2,3-difluorobenzene
CID 139767130
2,3-difluoro-1-(4-pentylphenyl)-4-[2-(4-propylphenyl)ethynyl]benzene
CID 67864568
2,3-difluoro-1-[2-(4-pentylphenyl)ethynyl]-4-(4-propylphenyl)benzene
CID 67865358
2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene
CID 102170800
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethanol
CID 118022111

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2,3-difluoro-4-(4-propylphenyl)benzene?
The IUPAC name of 1-[2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2,3-difluoro-4-(4-propylphenyl)benzene (CID 141431831) is 1-[2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2,3-difluoro-4-(4-propylphenyl)benzene.
What is the SMILES notation for 1-[2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2,3-difluoro-4-(4-propylphenyl)benzene?
The canonical SMILES for 1-[2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2,3-difluoro-4-(4-propylphenyl)benzene is C=CCOc1ccc(C#Cc2ccc(-c3ccc(CCC)cc3)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-[2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2,3-difluoro-4-(4-propylphenyl)benzene?
The InChIKey is QRKOZCCLTYUBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4O/c1-3-5-17-6-8-18(9-7-17)21-14-12-19(23(27)25(21)29)10-11-20-13-15-22(31-16-4-2)26(30)24(20)28/h4,6-9,12-15H,2-3,5,16H2,1H3.
What are the key properties of 1-[2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2,3-difluoro-4-(4-propylphenyl)benzene?
1-[2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2,3-difluoro-4-(4-propylphenyl)benzene has a molecular weight of 424.44 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2,3-difluoro-4-(4-propylphenyl)benzene is sourced from PubChem (CID 141431831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).