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

C25H22N2O4 — CID 11690159

IUPAC2-ethoxycarbonyl-N-methyl-3-phenyl-6-(pyridin-2-ylmethoxy)inden-1-imine oxide
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OCc3ccccn3)cc2/C1=[N+](/C)[O-]
InChIInChI=1S/C25H22N2O4/c1-3-30-25(28)23-22(17-9-5-4-6-10-17)20-13-12-19(15-21(20)24(23)27(2)29)31-16-18-11-7-8-14-26-18/h4-15H,3,16H2,1-2H3/b27-24+
InChIKeyDQONEIMWVVMFBU-SOYKGTTHSA-N
MW414.46 g/mol
LogP3.97
Rot. Bonds6

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

2-ethoxycarbonyl-N-methyl-3-phenyl-6-(pyridin-2-ylmethoxy)inden-1-imine oxide (PubChem CID 11690159) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(pyridin-2-ylmethoxy)inden-1-imine oxide.

Molecular Properties

Compound Name2-ethoxycarbonyl-N-methyl-3-phenyl-6-(pyridin-2-ylmethoxy)inden-1-imine oxide
PubChem CID11690159
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name2-ethoxycarbonyl-N-methyl-3-phenyl-6-(pyridin-2-ylmethoxy)inden-1-imine oxide
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OCc3ccccn3)cc2/C1=[N+](/C)[O-]
InChIInChI=1S/C25H22N2O4/c1-3-30-25(28)23-22(17-9-5-4-6-10-17)20-13-12-19(15-21(20)24(23)27(2)29)31-16-18-11-7-8-14-26-18/h4-15H,3,16H2,1-2H3/b27-24+
InChIKeyDQONEIMWVVMFBU-SOYKGTTHSA-N
XLogP3.97
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.97
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-(pyridin-2-ylmethoxy)inden-1-imine oxide?
The IUPAC name of 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(pyridin-2-ylmethoxy)inden-1-imine oxide (CID 11690159) is 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(pyridin-2-ylmethoxy)inden-1-imine oxide.
What is the SMILES notation for 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(pyridin-2-ylmethoxy)inden-1-imine oxide?
The canonical SMILES for 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(pyridin-2-ylmethoxy)inden-1-imine oxide is CCOC(=O)C1=C(c2ccccc2)c2ccc(OCc3ccccn3)cc2/C1=[N+](/C)[O-].
What is the InChIKey of 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(pyridin-2-ylmethoxy)inden-1-imine oxide?
The InChIKey is DQONEIMWVVMFBU-SOYKGTTHSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-3-30-25(28)23-22(17-9-5-4-6-10-17)20-13-12-19(15-21(20)24(23)27(2)29)31-16-18-11-7-8-14-26-18/h4-15H,3,16H2,1-2H3/b27-24+.
What are the key properties of 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(pyridin-2-ylmethoxy)inden-1-imine oxide?
2-ethoxycarbonyl-N-methyl-3-phenyl-6-(pyridin-2-ylmethoxy)inden-1-imine oxide has a molecular weight of 414.46 g/mol, XLogP of 3.97, 6 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-(pyridin-2-ylmethoxy)inden-1-imine oxide is sourced from PubChem (CID 11690159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).