1-ethoxy-2,3-difluoro-4-[2-(4-hexylphenyl)ethynyl]benzene

C22H24F2O — CID 67864562

IUPAC1-ethoxy-2,3-difluoro-4-[2-(4-hexylphenyl)ethynyl]benzene
SMILESCCCCCCc1ccc(C#Cc2ccc(OCC)c(F)c2F)cc1
InChIInChI=1S/C22H24F2O/c1-3-5-6-7-8-17-9-11-18(12-10-17)13-14-19-15-16-20(25-4-2)22(24)21(19)23/h9-12,15-16H,3-8H2,1-2H3
InChIKeyAEBNMVYJPYAQIK-UHFFFAOYSA-N
MW342.43 g/mol
LogP5.89
Rot. Bonds7

About 1-ethoxy-2,3-difluoro-4-[2-(4-hexylphenyl)ethynyl]benzene

1-ethoxy-2,3-difluoro-4-[2-(4-hexylphenyl)ethynyl]benzene (PubChem CID 67864562) has the molecular formula C22H24F2O and a molecular weight of 342.43 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[2-(4-hexylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-[2-(4-hexylphenyl)ethynyl]benzene
PubChem CID67864562
Molecular FormulaC22H24F2O
Molecular Weight342.43 g/mol
Exact Mass342.18
IUPAC Name1-ethoxy-2,3-difluoro-4-[2-(4-hexylphenyl)ethynyl]benzene
SMILESCCCCCCc1ccc(C#Cc2ccc(OCC)c(F)c2F)cc1
InChIInChI=1S/C22H24F2O/c1-3-5-6-7-8-17-9-11-18(12-10-17)13-14-19-15-16-20(25-4-2)22(24)21(19)23/h9-12,15-16H,3-8H2,1-2H3
InChIKeyAEBNMVYJPYAQIK-UHFFFAOYSA-N
XLogP5.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.43
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-2,3-difluoro-4-[2-[4-(4-heptylphenyl)phenyl]ethynyl]benzene
CID 67864671
2,3-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene
CID 67865423
2,3-difluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]-4-propoxybenzene
CID 67864649
1-[2-(4-decylphenyl)ethynyl]-2,3-difluoro-4-(6-methylheptoxy)benzene
CID 139767243
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
1,2-difluoro-3-methoxy-4-[2-(4-tetradecylphenyl)ethynyl]benzene
CID 141091997
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
(4-butoxyphenyl)-[4-[2-(2,3-difluoro-4-heptoxyphenyl)ethynyl]phenyl]diazene
CID 101091271

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[2-(4-hexylphenyl)ethynyl]benzene?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-[2-(4-hexylphenyl)ethynyl]benzene (CID 67864562) is 1-ethoxy-2,3-difluoro-4-[2-(4-hexylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[2-(4-hexylphenyl)ethynyl]benzene?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[2-(4-hexylphenyl)ethynyl]benzene is CCCCCCc1ccc(C#Cc2ccc(OCC)c(F)c2F)cc1.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[2-(4-hexylphenyl)ethynyl]benzene?
The InChIKey is AEBNMVYJPYAQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2O/c1-3-5-6-7-8-17-9-11-18(12-10-17)13-14-19-15-16-20(25-4-2)22(24)21(19)23/h9-12,15-16H,3-8H2,1-2H3.
What are the key properties of 1-ethoxy-2,3-difluoro-4-[2-(4-hexylphenyl)ethynyl]benzene?
1-ethoxy-2,3-difluoro-4-[2-(4-hexylphenyl)ethynyl]benzene has a molecular weight of 342.43 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-difluoro-4-[2-(4-hexylphenyl)ethynyl]benzene is sourced from PubChem (CID 67864562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).