diethyl 1-[4-[4-[[2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazole-4,5-dicarboxylate

C31H34N4O6 — CID 163692748

IUPACdiethyl 1-[4-[4-[[2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(CCCCc2ccc(OCc3coc(/C=C/c4ccc(C)cc4)n3)cc2)c1C(=O)OCC
InChIInChI=1S/C31H34N4O6/c1-4-38-30(36)28-29(31(37)39-5-2)35(34-33-28)19-7-6-8-23-13-16-26(17-14-23)40-20-25-21-41-27(32-25)18-15-24-11-9-22(3)10-12-24/h9-18,21H,4-8,19-20H2,1-3H3/b18-15+
InChIKeyJUIWSXVRFOOGIL-OBGWFSINSA-N
MW558.64 g/mol
LogP5.70
Rot. Bonds14

About diethyl 1-[4-[4-[[2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazole-4,5-dicarboxylate

diethyl 1-[4-[4-[[2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazole-4,5-dicarboxylate (PubChem CID 163692748) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is diethyl 1-[4-[4-[[2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[4-[4-[[2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazole-4,5-dicarboxylate
PubChem CID163692748
Molecular FormulaC31H34N4O6
Molecular Weight558.64 g/mol
Exact Mass558.25
IUPAC Namediethyl 1-[4-[4-[[2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(CCCCc2ccc(OCc3coc(/C=C/c4ccc(C)cc4)n3)cc2)c1C(=O)OCC
InChIInChI=1S/C31H34N4O6/c1-4-38-30(36)28-29(31(37)39-5-2)35(34-33-28)19-7-6-8-23-13-16-26(17-14-23)40-20-25-21-41-27(32-25)18-15-24-11-9-22(3)10-12-24/h9-18,21H,4-8,19-20H2,1-3H3/b18-15+
InChIKeyJUIWSXVRFOOGIL-OBGWFSINSA-N
XLogP5.70
TPSA118.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-[4-[4-[[2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazole-4,5-dicarboxylate?
The IUPAC name of diethyl 1-[4-[4-[[2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazole-4,5-dicarboxylate (CID 163692748) is diethyl 1-[4-[4-[[2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 1-[4-[4-[[2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 1-[4-[4-[[2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazole-4,5-dicarboxylate is CCOC(=O)c1nnn(CCCCc2ccc(OCc3coc(/C=C/c4ccc(C)cc4)n3)cc2)c1C(=O)OCC.
What is the InChIKey of diethyl 1-[4-[4-[[2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazole-4,5-dicarboxylate?
The InChIKey is JUIWSXVRFOOGIL-OBGWFSINSA-N. The full InChI is InChI=1S/C31H34N4O6/c1-4-38-30(36)28-29(31(37)39-5-2)35(34-33-28)19-7-6-8-23-13-16-26(17-14-23)40-20-25-21-41-27(32-25)18-15-24-11-9-22(3)10-12-24/h9-18,21H,4-8,19-20H2,1-3H3/b18-15+.
What are the key properties of diethyl 1-[4-[4-[[2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazole-4,5-dicarboxylate?
diethyl 1-[4-[4-[[2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazole-4,5-dicarboxylate has a molecular weight of 558.64 g/mol, XLogP of 5.70, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[4-[4-[[2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 163692748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).