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

C28H27NO4 — CID 11697915

IUPAC2-ethoxycarbonyl-N-methyl-3-phenyl-6-(3-phenylpropoxy)inden-1-imine oxide
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-]
InChIInChI=1S/C28H27NO4/c1-3-32-28(30)26-25(21-14-8-5-9-15-21)23-17-16-22(19-24(23)27(26)29(2)31)33-18-10-13-20-11-6-4-7-12-20/h4-9,11-12,14-17,19H,3,10,13,18H2,1-2H3/b29-27+
InChIKeyWLPQARRSLMNKTQ-ORIPQNMZSA-N
MW441.53 g/mol
LogP5.01
Rot. Bonds8

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

2-ethoxycarbonyl-N-methyl-3-phenyl-6-(3-phenylpropoxy)inden-1-imine oxide (PubChem CID 11697915) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(3-phenylpropoxy)inden-1-imine oxide.

Molecular Properties

Compound Name2-ethoxycarbonyl-N-methyl-3-phenyl-6-(3-phenylpropoxy)inden-1-imine oxide
PubChem CID11697915
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name2-ethoxycarbonyl-N-methyl-3-phenyl-6-(3-phenylpropoxy)inden-1-imine oxide
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-]
InChIInChI=1S/C28H27NO4/c1-3-32-28(30)26-25(21-14-8-5-9-15-21)23-17-16-22(19-24(23)27(26)29(2)31)33-18-10-13-20-11-6-4-7-12-20/h4-9,11-12,14-17,19H,3,10,13,18H2,1-2H3/b29-27+
InChIKeyWLPQARRSLMNKTQ-ORIPQNMZSA-N
XLogP5.01
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-phenylpropoxy)inden-1-imine oxide?
The IUPAC name of 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(3-phenylpropoxy)inden-1-imine oxide (CID 11697915) is 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(3-phenylpropoxy)inden-1-imine oxide.
What is the SMILES notation for 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(3-phenylpropoxy)inden-1-imine oxide?
The canonical SMILES for 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(3-phenylpropoxy)inden-1-imine oxide is CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-].
What is the InChIKey of 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(3-phenylpropoxy)inden-1-imine oxide?
The InChIKey is WLPQARRSLMNKTQ-ORIPQNMZSA-N. The full InChI is InChI=1S/C28H27NO4/c1-3-32-28(30)26-25(21-14-8-5-9-15-21)23-17-16-22(19-24(23)27(26)29(2)31)33-18-10-13-20-11-6-4-7-12-20/h4-9,11-12,14-17,19H,3,10,13,18H2,1-2H3/b29-27+.
What are the key properties of 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(3-phenylpropoxy)inden-1-imine oxide?
2-ethoxycarbonyl-N-methyl-3-phenyl-6-(3-phenylpropoxy)inden-1-imine oxide has a molecular weight of 441.53 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(3-phenylpropoxy)inden-1-imine oxide is sourced from PubChem (CID 11697915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).