1-[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl]-N-methoxymethanimine

C23H18F2N2O2 — CID 139785538

IUPAC1-[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl]-N-methoxymethanimine
SMILESCON=Cc1ccc(-c2ccc(C3COC(c4c(F)cccc4F)=N3)cc2)cc1
InChIInChI=1S/C23H18F2N2O2/c1-28-26-13-15-5-7-16(8-6-15)17-9-11-18(12-10-17)21-14-29-23(27-21)22-19(24)3-2-4-20(22)25/h2-13,21H,14H2,1H3
InChIKeyNDWXQPKJZXSMOA-UHFFFAOYSA-N
MW392.41 g/mol
LogP5.13
Rot. Bonds5

About 1-[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl]-N-methoxymethanimine

1-[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl]-N-methoxymethanimine (PubChem CID 139785538) has the molecular formula C23H18F2N2O2 and a molecular weight of 392.41 g/mol. Its IUPAC name is 1-[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl]-N-methoxymethanimine.

Molecular Properties

Compound Name1-[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl]-N-methoxymethanimine
PubChem CID139785538
Molecular FormulaC23H18F2N2O2
Molecular Weight392.41 g/mol
Exact Mass392.13
IUPAC Name1-[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl]-N-methoxymethanimine
SMILESCON=Cc1ccc(-c2ccc(C3COC(c4c(F)cccc4F)=N3)cc2)cc1
InChIInChI=1S/C23H18F2N2O2/c1-28-26-13-15-5-7-16(8-6-15)17-9-11-18(12-10-17)21-14-29-23(27-21)22-19(24)3-2-4-20(22)25/h2-13,21H,14H2,1H3
InChIKeyNDWXQPKJZXSMOA-UHFFFAOYSA-N
XLogP5.13
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.41
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl]-N-methoxymethanimine?
The IUPAC name of 1-[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl]-N-methoxymethanimine (CID 139785538) is 1-[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl]-N-methoxymethanimine.
What is the SMILES notation for 1-[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl]-N-methoxymethanimine?
The canonical SMILES for 1-[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl]-N-methoxymethanimine is CON=Cc1ccc(-c2ccc(C3COC(c4c(F)cccc4F)=N3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl]-N-methoxymethanimine?
The InChIKey is NDWXQPKJZXSMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O2/c1-28-26-13-15-5-7-16(8-6-15)17-9-11-18(12-10-17)21-14-29-23(27-21)22-19(24)3-2-4-20(22)25/h2-13,21H,14H2,1H3.
What are the key properties of 1-[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl]-N-methoxymethanimine?
1-[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl]-N-methoxymethanimine has a molecular weight of 392.41 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl]-N-methoxymethanimine is sourced from PubChem (CID 139785538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).