2-ethoxycarbonyl-6-methoxy-N-methyl-3-phenylinden-1-imine oxide

C20H19NO4 — CID 11530143

IUPAC2-ethoxycarbonyl-6-methoxy-N-methyl-3-phenylinden-1-imine oxide
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2/C1=[N+](/C)[O-]
InChIInChI=1S/C20H19NO4/c1-4-25-20(22)18-17(13-8-6-5-7-9-13)15-11-10-14(24-3)12-16(15)19(18)21(2)23/h5-12H,4H2,1-3H3/b21-19+
InChIKeyQICWAISYJVZZOZ-XUTLUUPISA-N
MW337.38 g/mol
LogP3.00
Rot. Bonds4

About 2-ethoxycarbonyl-6-methoxy-N-methyl-3-phenylinden-1-imine oxide

2-ethoxycarbonyl-6-methoxy-N-methyl-3-phenylinden-1-imine oxide (PubChem CID 11530143) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-ethoxycarbonyl-6-methoxy-N-methyl-3-phenylinden-1-imine oxide.

Molecular Properties

Compound Name2-ethoxycarbonyl-6-methoxy-N-methyl-3-phenylinden-1-imine oxide
PubChem CID11530143
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name2-ethoxycarbonyl-6-methoxy-N-methyl-3-phenylinden-1-imine oxide
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2/C1=[N+](/C)[O-]
InChIInChI=1S/C20H19NO4/c1-4-25-20(22)18-17(13-8-6-5-7-9-13)15-11-10-14(24-3)12-16(15)19(18)21(2)23/h5-12H,4H2,1-3H3/b21-19+
InChIKeyQICWAISYJVZZOZ-XUTLUUPISA-N
XLogP3.00
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-6-methoxy-N-methyl-3-phenylinden-1-imine oxide?
The IUPAC name of 2-ethoxycarbonyl-6-methoxy-N-methyl-3-phenylinden-1-imine oxide (CID 11530143) is 2-ethoxycarbonyl-6-methoxy-N-methyl-3-phenylinden-1-imine oxide.
What is the SMILES notation for 2-ethoxycarbonyl-6-methoxy-N-methyl-3-phenylinden-1-imine oxide?
The canonical SMILES for 2-ethoxycarbonyl-6-methoxy-N-methyl-3-phenylinden-1-imine oxide is CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2/C1=[N+](/C)[O-].
What is the InChIKey of 2-ethoxycarbonyl-6-methoxy-N-methyl-3-phenylinden-1-imine oxide?
The InChIKey is QICWAISYJVZZOZ-XUTLUUPISA-N. The full InChI is InChI=1S/C20H19NO4/c1-4-25-20(22)18-17(13-8-6-5-7-9-13)15-11-10-14(24-3)12-16(15)19(18)21(2)23/h5-12H,4H2,1-3H3/b21-19+.
What are the key properties of 2-ethoxycarbonyl-6-methoxy-N-methyl-3-phenylinden-1-imine oxide?
2-ethoxycarbonyl-6-methoxy-N-methyl-3-phenylinden-1-imine oxide has a molecular weight of 337.38 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-6-methoxy-N-methyl-3-phenylinden-1-imine oxide is sourced from PubChem (CID 11530143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).