4-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole

C23H14ClF2NO — CID 19080126

IUPAC4-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESFc1cccc(F)c1C1=NC(c2ccc(C#Cc3ccc(Cl)cc3)cc2)CO1
InChIInChI=1S/C23H14ClF2NO/c24-18-12-8-16(9-13-18)5-4-15-6-10-17(11-7-15)21-14-28-23(27-21)22-19(25)2-1-3-20(22)26/h1-3,6-13,21H,14H2
InChIKeyCZQMINPZJLQXFI-UHFFFAOYSA-N
MW393.82 g/mol
LogP5.54
Rot. Bonds2

About 4-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole

4-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 19080126) has the molecular formula C23H14ClF2NO and a molecular weight of 393.82 g/mol. Its IUPAC name is 4-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
PubChem CID19080126
Molecular FormulaC23H14ClF2NO
Molecular Weight393.82 g/mol
Exact Mass393.07
IUPAC Name4-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESFc1cccc(F)c1C1=NC(c2ccc(C#Cc3ccc(Cl)cc3)cc2)CO1
InChIInChI=1S/C23H14ClF2NO/c24-18-12-8-16(9-13-18)5-4-15-6-10-17(11-7-15)21-14-28-23(27-21)22-19(25)2-1-3-20(22)26/h1-3,6-13,21H,14H2
InChIKeyCZQMINPZJLQXFI-UHFFFAOYSA-N
XLogP5.54
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.82
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (CID 19080126) is 4-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is Fc1cccc(F)c1C1=NC(c2ccc(C#Cc3ccc(Cl)cc3)cc2)CO1.
What is the InChIKey of 4-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is CZQMINPZJLQXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF2NO/c24-18-12-8-16(9-13-18)5-4-15-6-10-17(11-7-15)21-14-28-23(27-21)22-19(25)2-1-3-20(22)26/h1-3,6-13,21H,14H2.
What are the key properties of 4-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
4-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 393.82 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 19080126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).