1-[2-[4-(4-ethoxy-2-fluorophenyl)phenyl]ethynyl]-4-ethyl-2,3-difluorobenzene

C24H19F3O — CID 58141007

IUPAC1-[2-[4-(4-ethoxy-2-fluorophenyl)phenyl]ethynyl]-4-ethyl-2,3-difluorobenzene
SMILESCCOc1ccc(-c2ccc(C#Cc3ccc(CC)c(F)c3F)cc2)c(F)c1
InChIInChI=1S/C24H19F3O/c1-3-17-11-12-19(24(27)23(17)26)10-7-16-5-8-18(9-6-16)21-14-13-20(28-4-2)15-22(21)25/h5-6,8-9,11-15H,3-4H2,1-2H3
InChIKeyWEYHQCHUBUAXDU-UHFFFAOYSA-N
MW380.41 g/mol
LogP6.13
Rot. Bonds4

About 1-[2-[4-(4-ethoxy-2-fluorophenyl)phenyl]ethynyl]-4-ethyl-2,3-difluorobenzene

1-[2-[4-(4-ethoxy-2-fluorophenyl)phenyl]ethynyl]-4-ethyl-2,3-difluorobenzene (PubChem CID 58141007) has the molecular formula C24H19F3O and a molecular weight of 380.41 g/mol. Its IUPAC name is 1-[2-[4-(4-ethoxy-2-fluorophenyl)phenyl]ethynyl]-4-ethyl-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[2-[4-(4-ethoxy-2-fluorophenyl)phenyl]ethynyl]-4-ethyl-2,3-difluorobenzene
PubChem CID58141007
Molecular FormulaC24H19F3O
Molecular Weight380.41 g/mol
Exact Mass380.14
IUPAC Name1-[2-[4-(4-ethoxy-2-fluorophenyl)phenyl]ethynyl]-4-ethyl-2,3-difluorobenzene
SMILESCCOc1ccc(-c2ccc(C#Cc3ccc(CC)c(F)c3F)cc2)c(F)c1
InChIInChI=1S/C24H19F3O/c1-3-17-11-12-19(24(27)23(17)26)10-7-16-5-8-18(9-6-16)21-14-13-20(28-4-2)15-22(21)25/h5-6,8-9,11-15H,3-4H2,1-2H3
InChIKeyWEYHQCHUBUAXDU-UHFFFAOYSA-N
XLogP6.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.41
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-ethoxy-2-fluorophenyl)phenyl]ethynyl]-4-ethyl-2,3-difluorobenzene?
The IUPAC name of 1-[2-[4-(4-ethoxy-2-fluorophenyl)phenyl]ethynyl]-4-ethyl-2,3-difluorobenzene (CID 58141007) is 1-[2-[4-(4-ethoxy-2-fluorophenyl)phenyl]ethynyl]-4-ethyl-2,3-difluorobenzene.
What is the SMILES notation for 1-[2-[4-(4-ethoxy-2-fluorophenyl)phenyl]ethynyl]-4-ethyl-2,3-difluorobenzene?
The canonical SMILES for 1-[2-[4-(4-ethoxy-2-fluorophenyl)phenyl]ethynyl]-4-ethyl-2,3-difluorobenzene is CCOc1ccc(-c2ccc(C#Cc3ccc(CC)c(F)c3F)cc2)c(F)c1.
What is the InChIKey of 1-[2-[4-(4-ethoxy-2-fluorophenyl)phenyl]ethynyl]-4-ethyl-2,3-difluorobenzene?
The InChIKey is WEYHQCHUBUAXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3O/c1-3-17-11-12-19(24(27)23(17)26)10-7-16-5-8-18(9-6-16)21-14-13-20(28-4-2)15-22(21)25/h5-6,8-9,11-15H,3-4H2,1-2H3.
What are the key properties of 1-[2-[4-(4-ethoxy-2-fluorophenyl)phenyl]ethynyl]-4-ethyl-2,3-difluorobenzene?
1-[2-[4-(4-ethoxy-2-fluorophenyl)phenyl]ethynyl]-4-ethyl-2,3-difluorobenzene has a molecular weight of 380.41 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-ethoxy-2-fluorophenyl)phenyl]ethynyl]-4-ethyl-2,3-difluorobenzene is sourced from PubChem (CID 58141007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).