2-[4-[4-[[5-methoxy-2-(1,2-oxazol-5-yl)phenoxy]methyl]triazol-1-yl]butyl]isoindole-1,3-dione

C25H23N5O5 — CID 139221437

IUPAC2-[4-[4-[[5-methoxy-2-(1,2-oxazol-5-yl)phenoxy]methyl]triazol-1-yl]butyl]isoindole-1,3-dione
SMILESCOc1ccc(-c2ccno2)c(OCc2cn(CCCCN3C(=O)c4ccccc4C3=O)nn2)c1
InChIInChI=1S/C25H23N5O5/c1-33-18-8-9-21(22-10-11-26-35-22)23(14-18)34-16-17-15-29(28-27-17)12-4-5-13-30-24(31)19-6-2-3-7-20(19)25(30)32/h2-3,6-11,14-15H,4-5,12-13,16H2,1H3
InChIKeySFVLPCDSJQBSRT-UHFFFAOYSA-N
MW473.49 g/mol
LogP3.60
Rot. Bonds10

About 2-[4-[4-[[5-methoxy-2-(1,2-oxazol-5-yl)phenoxy]methyl]triazol-1-yl]butyl]isoindole-1,3-dione

2-[4-[4-[[5-methoxy-2-(1,2-oxazol-5-yl)phenoxy]methyl]triazol-1-yl]butyl]isoindole-1,3-dione (PubChem CID 139221437) has the molecular formula C25H23N5O5 and a molecular weight of 473.49 g/mol. Its IUPAC name is 2-[4-[4-[[5-methoxy-2-(1,2-oxazol-5-yl)phenoxy]methyl]triazol-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-[[5-methoxy-2-(1,2-oxazol-5-yl)phenoxy]methyl]triazol-1-yl]butyl]isoindole-1,3-dione
PubChem CID139221437
Molecular FormulaC25H23N5O5
Molecular Weight473.49 g/mol
Exact Mass473.17
IUPAC Name2-[4-[4-[[5-methoxy-2-(1,2-oxazol-5-yl)phenoxy]methyl]triazol-1-yl]butyl]isoindole-1,3-dione
SMILESCOc1ccc(-c2ccno2)c(OCc2cn(CCCCN3C(=O)c4ccccc4C3=O)nn2)c1
InChIInChI=1S/C25H23N5O5/c1-33-18-8-9-21(22-10-11-26-35-22)23(14-18)34-16-17-15-29(28-27-17)12-4-5-13-30-24(31)19-6-2-3-7-20(19)25(30)32/h2-3,6-11,14-15H,4-5,12-13,16H2,1H3
InChIKeySFVLPCDSJQBSRT-UHFFFAOYSA-N
XLogP3.60
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-methoxy-2-(1,2-oxazol-5-yl)phenoxy]methyl]triazol-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-[[5-methoxy-2-(1,2-oxazol-5-yl)phenoxy]methyl]triazol-1-yl]butyl]isoindole-1,3-dione (CID 139221437) is 2-[4-[4-[[5-methoxy-2-(1,2-oxazol-5-yl)phenoxy]methyl]triazol-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-[[5-methoxy-2-(1,2-oxazol-5-yl)phenoxy]methyl]triazol-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-[[5-methoxy-2-(1,2-oxazol-5-yl)phenoxy]methyl]triazol-1-yl]butyl]isoindole-1,3-dione is COc1ccc(-c2ccno2)c(OCc2cn(CCCCN3C(=O)c4ccccc4C3=O)nn2)c1.
What is the InChIKey of 2-[4-[4-[[5-methoxy-2-(1,2-oxazol-5-yl)phenoxy]methyl]triazol-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is SFVLPCDSJQBSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O5/c1-33-18-8-9-21(22-10-11-26-35-22)23(14-18)34-16-17-15-29(28-27-17)12-4-5-13-30-24(31)19-6-2-3-7-20(19)25(30)32/h2-3,6-11,14-15H,4-5,12-13,16H2,1H3.
What are the key properties of 2-[4-[4-[[5-methoxy-2-(1,2-oxazol-5-yl)phenoxy]methyl]triazol-1-yl]butyl]isoindole-1,3-dione?
2-[4-[4-[[5-methoxy-2-(1,2-oxazol-5-yl)phenoxy]methyl]triazol-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 473.49 g/mol, XLogP of 3.60, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[5-methoxy-2-(1,2-oxazol-5-yl)phenoxy]methyl]triazol-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 139221437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).