2-ethoxycarbonyl-N-methyl-3-phenyl-6-(2-pyridin-2-ylethoxy)inden-1-imine oxide

C26H24N2O4 — CID 11553704

IUPAC2-ethoxycarbonyl-N-methyl-3-phenyl-6-(2-pyridin-2-ylethoxy)inden-1-imine oxide
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OCCc3ccccn3)cc2/C1=[N+](/C)[O-]
InChIInChI=1S/C26H24N2O4/c1-3-31-26(29)24-23(18-9-5-4-6-10-18)21-13-12-20(17-22(21)25(24)28(2)30)32-16-14-19-11-7-8-15-27-19/h4-13,15,17H,3,14,16H2,1-2H3/b28-25+
InChIKeyZLSVJOBNLADCBL-AZPGRJICSA-N
MW428.49 g/mol
LogP4.01
Rot. Bonds7

About 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(2-pyridin-2-ylethoxy)inden-1-imine oxide

2-ethoxycarbonyl-N-methyl-3-phenyl-6-(2-pyridin-2-ylethoxy)inden-1-imine oxide (PubChem CID 11553704) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(2-pyridin-2-ylethoxy)inden-1-imine oxide.

Molecular Properties

Compound Name2-ethoxycarbonyl-N-methyl-3-phenyl-6-(2-pyridin-2-ylethoxy)inden-1-imine oxide
PubChem CID11553704
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name2-ethoxycarbonyl-N-methyl-3-phenyl-6-(2-pyridin-2-ylethoxy)inden-1-imine oxide
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OCCc3ccccn3)cc2/C1=[N+](/C)[O-]
InChIInChI=1S/C26H24N2O4/c1-3-31-26(29)24-23(18-9-5-4-6-10-18)21-13-12-20(17-22(21)25(24)28(2)30)32-16-14-19-11-7-8-15-27-19/h4-13,15,17H,3,14,16H2,1-2H3/b28-25+
InChIKeyZLSVJOBNLADCBL-AZPGRJICSA-N
XLogP4.01
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(2-pyridin-2-ylethoxy)inden-1-imine oxide?
The IUPAC name of 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(2-pyridin-2-ylethoxy)inden-1-imine oxide (CID 11553704) is 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(2-pyridin-2-ylethoxy)inden-1-imine oxide.
What is the SMILES notation for 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(2-pyridin-2-ylethoxy)inden-1-imine oxide?
The canonical SMILES for 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(2-pyridin-2-ylethoxy)inden-1-imine oxide is CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCc3ccccn3)cc2/C1=[N+](/C)[O-].
What is the InChIKey of 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(2-pyridin-2-ylethoxy)inden-1-imine oxide?
The InChIKey is ZLSVJOBNLADCBL-AZPGRJICSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-3-31-26(29)24-23(18-9-5-4-6-10-18)21-13-12-20(17-22(21)25(24)28(2)30)32-16-14-19-11-7-8-15-27-19/h4-13,15,17H,3,14,16H2,1-2H3/b28-25+.
What are the key properties of 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(2-pyridin-2-ylethoxy)inden-1-imine oxide?
2-ethoxycarbonyl-N-methyl-3-phenyl-6-(2-pyridin-2-ylethoxy)inden-1-imine oxide has a molecular weight of 428.49 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(2-pyridin-2-ylethoxy)inden-1-imine oxide is sourced from PubChem (CID 11553704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).