2-[6-[[[(4-methyl-1,3-oxazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione

C25H18N4O4 — CID 86650730

IUPAC2-[6-[[[(4-methyl-1,3-oxazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione
SMILESCc1ncoc1C(=NOCc1cccc(N2C(=O)c3ccccc3C2=O)n1)c1ccccc1
InChIInChI=1S/C25H18N4O4/c1-16-23(32-15-26-16)22(17-8-3-2-4-9-17)28-33-14-18-10-7-13-21(27-18)29-24(30)19-11-5-6-12-20(19)25(29)31/h2-13,15H,14H2,1H3
InChIKeyQZRLCXDIXCGUNI-UHFFFAOYSA-N
MW438.44 g/mol
LogP4.15
Rot. Bonds6

About 2-[6-[[[(4-methyl-1,3-oxazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione

2-[6-[[[(4-methyl-1,3-oxazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione (PubChem CID 86650730) has the molecular formula C25H18N4O4 and a molecular weight of 438.44 g/mol. Its IUPAC name is 2-[6-[[[(4-methyl-1,3-oxazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[[[(4-methyl-1,3-oxazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione
PubChem CID86650730
Molecular FormulaC25H18N4O4
Molecular Weight438.44 g/mol
Exact Mass438.13
IUPAC Name2-[6-[[[(4-methyl-1,3-oxazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione
SMILESCc1ncoc1C(=NOCc1cccc(N2C(=O)c3ccccc3C2=O)n1)c1ccccc1
InChIInChI=1S/C25H18N4O4/c1-16-23(32-15-26-16)22(17-8-3-2-4-9-17)28-33-14-18-10-7-13-21(27-18)29-24(30)19-11-5-6-12-20(19)25(29)31/h2-13,15H,14H2,1H3
InChIKeyQZRLCXDIXCGUNI-UHFFFAOYSA-N
XLogP4.15
TPSA97.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[[(4-methyl-1,3-oxazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[[[(4-methyl-1,3-oxazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione (CID 86650730) is 2-[6-[[[(4-methyl-1,3-oxazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[[[(4-methyl-1,3-oxazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[[[(4-methyl-1,3-oxazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione is Cc1ncoc1C(=NOCc1cccc(N2C(=O)c3ccccc3C2=O)n1)c1ccccc1.
What is the InChIKey of 2-[6-[[[(4-methyl-1,3-oxazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione?
The InChIKey is QZRLCXDIXCGUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O4/c1-16-23(32-15-26-16)22(17-8-3-2-4-9-17)28-33-14-18-10-7-13-21(27-18)29-24(30)19-11-5-6-12-20(19)25(29)31/h2-13,15H,14H2,1H3.
What are the key properties of 2-[6-[[[(4-methyl-1,3-oxazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione?
2-[6-[[[(4-methyl-1,3-oxazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione has a molecular weight of 438.44 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[[(4-methyl-1,3-oxazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione is sourced from PubChem (CID 86650730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).