1-N,3-N-bis(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)isoindole-1,3-diimine

C26H21N5O2 — CID 136626432

IUPAC1-N,3-N-bis(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)isoindole-1,3-diimine
SMILESc1ccc(C2COC(N=C3NC(=NC4=NC(c5ccccc5)CO4)c4ccccc43)=N2)cc1
InChIInChI=1S/C26H21N5O2/c1-3-9-17(10-4-1)21-15-32-25(27-21)30-23-19-13-7-8-14-20(19)24(29-23)31-26-28-22(16-33-26)18-11-5-2-6-12-18/h1-14,21-22H,15-16H2,(H,27,28,29,30,31)
InChIKeyFVNABFYPEDOJAN-UHFFFAOYSA-N
MW435.49 g/mol
LogP4.04
Rot. Bonds2

About 1-N,3-N-bis(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)isoindole-1,3-diimine

1-N,3-N-bis(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)isoindole-1,3-diimine (PubChem CID 136626432) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 1-N,3-N-bis(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)isoindole-1,3-diimine.

Molecular Properties

Compound Name1-N,3-N-bis(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)isoindole-1,3-diimine
PubChem CID136626432
Molecular FormulaC26H21N5O2
Molecular Weight435.49 g/mol
Exact Mass435.17
IUPAC Name1-N,3-N-bis(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)isoindole-1,3-diimine
SMILESc1ccc(C2COC(N=C3NC(=NC4=NC(c5ccccc5)CO4)c4ccccc43)=N2)cc1
InChIInChI=1S/C26H21N5O2/c1-3-9-17(10-4-1)21-15-32-25(27-21)30-23-19-13-7-8-14-20(19)24(29-23)31-26-28-22(16-33-26)18-11-5-2-6-12-18/h1-14,21-22H,15-16H2,(H,27,28,29,30,31)
InChIKeyFVNABFYPEDOJAN-UHFFFAOYSA-N
XLogP4.04
TPSA79.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)isoindole-1,3-diimine?
The IUPAC name of 1-N,3-N-bis(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)isoindole-1,3-diimine (CID 136626432) is 1-N,3-N-bis(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)isoindole-1,3-diimine.
What is the SMILES notation for 1-N,3-N-bis(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)isoindole-1,3-diimine?
The canonical SMILES for 1-N,3-N-bis(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)isoindole-1,3-diimine is c1ccc(C2COC(N=C3NC(=NC4=NC(c5ccccc5)CO4)c4ccccc43)=N2)cc1.
What is the InChIKey of 1-N,3-N-bis(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)isoindole-1,3-diimine?
The InChIKey is FVNABFYPEDOJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2/c1-3-9-17(10-4-1)21-15-32-25(27-21)30-23-19-13-7-8-14-20(19)24(29-23)31-26-28-22(16-33-26)18-11-5-2-6-12-18/h1-14,21-22H,15-16H2,(H,27,28,29,30,31).
What are the key properties of 1-N,3-N-bis(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)isoindole-1,3-diimine?
1-N,3-N-bis(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)isoindole-1,3-diimine has a molecular weight of 435.49 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)isoindole-1,3-diimine is sourced from PubChem (CID 136626432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).