4-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole

C22H14ClF4NO2 — CID 15278890

IUPAC4-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESFc1cccc(F)c1C1=NC(c2ccc(-c3ccc(OC(F)(F)Cl)cc3)cc2)CO1
InChIInChI=1S/C22H14ClF4NO2/c23-22(26,27)30-16-10-8-14(9-11-16)13-4-6-15(7-5-13)19-12-29-21(28-19)20-17(24)2-1-3-18(20)25/h1-11,19H,12H2
InChIKeyMMKMZYAAFPRLDW-UHFFFAOYSA-N
MW435.80 g/mol
LogP6.32
Rot. Bonds5

About 4-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole

4-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 15278890) has the molecular formula C22H14ClF4NO2 and a molecular weight of 435.80 g/mol. Its IUPAC name is 4-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
PubChem CID15278890
Molecular FormulaC22H14ClF4NO2
Molecular Weight435.80 g/mol
Exact Mass435.06
IUPAC Name4-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESFc1cccc(F)c1C1=NC(c2ccc(-c3ccc(OC(F)(F)Cl)cc3)cc2)CO1
InChIInChI=1S/C22H14ClF4NO2/c23-22(26,27)30-16-10-8-14(9-11-16)13-4-6-15(7-5-13)19-12-29-21(28-19)20-17(24)2-1-3-18(20)25/h1-11,19H,12H2
InChIKeyMMKMZYAAFPRLDW-UHFFFAOYSA-N
XLogP6.32
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.80
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (CID 15278890) is 4-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is Fc1cccc(F)c1C1=NC(c2ccc(-c3ccc(OC(F)(F)Cl)cc3)cc2)CO1.
What is the InChIKey of 4-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is MMKMZYAAFPRLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4NO2/c23-22(26,27)30-16-10-8-14(9-11-16)13-4-6-15(7-5-13)19-12-29-21(28-19)20-17(24)2-1-3-18(20)25/h1-11,19H,12H2.
What are the key properties of 4-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
4-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 435.80 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 15278890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).