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

C27H25NO4 — CID 11647600

IUPAC2-ethoxycarbonyl-N-methyl-3-phenyl-6-(2-phenylethoxy)inden-1-imine oxide
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OCCc3ccccc3)cc2/C1=[N+](/C)[O-]
InChIInChI=1S/C27H25NO4/c1-3-31-27(29)25-24(20-12-8-5-9-13-20)22-15-14-21(18-23(22)26(25)28(2)30)32-17-16-19-10-6-4-7-11-19/h4-15,18H,3,16-17H2,1-2H3/b28-26+
InChIKeyDIOHVXFVUSNWHS-BYCLXTJYSA-N
MW427.50 g/mol
LogP4.62
Rot. Bonds7

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

2-ethoxycarbonyl-N-methyl-3-phenyl-6-(2-phenylethoxy)inden-1-imine oxide (PubChem CID 11647600) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(2-phenylethoxy)inden-1-imine oxide.

Molecular Properties

Compound Name2-ethoxycarbonyl-N-methyl-3-phenyl-6-(2-phenylethoxy)inden-1-imine oxide
PubChem CID11647600
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name2-ethoxycarbonyl-N-methyl-3-phenyl-6-(2-phenylethoxy)inden-1-imine oxide
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OCCc3ccccc3)cc2/C1=[N+](/C)[O-]
InChIInChI=1S/C27H25NO4/c1-3-31-27(29)25-24(20-12-8-5-9-13-20)22-15-14-21(18-23(22)26(25)28(2)30)32-17-16-19-10-6-4-7-11-19/h4-15,18H,3,16-17H2,1-2H3/b28-26+
InChIKeyDIOHVXFVUSNWHS-BYCLXTJYSA-N
XLogP4.62
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.62
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-N-methyl-3-phenyl-6-(2-phenylethoxy)inden-1-imine oxide?
The IUPAC name of 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(2-phenylethoxy)inden-1-imine oxide (CID 11647600) is 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(2-phenylethoxy)inden-1-imine oxide.
What is the SMILES notation for 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(2-phenylethoxy)inden-1-imine oxide?
The canonical SMILES for 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(2-phenylethoxy)inden-1-imine oxide is CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCc3ccccc3)cc2/C1=[N+](/C)[O-].
What is the InChIKey of 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(2-phenylethoxy)inden-1-imine oxide?
The InChIKey is DIOHVXFVUSNWHS-BYCLXTJYSA-N. The full InChI is InChI=1S/C27H25NO4/c1-3-31-27(29)25-24(20-12-8-5-9-13-20)22-15-14-21(18-23(22)26(25)28(2)30)32-17-16-19-10-6-4-7-11-19/h4-15,18H,3,16-17H2,1-2H3/b28-26+.
What are the key properties of 2-ethoxycarbonyl-N-methyl-3-phenyl-6-(2-phenylethoxy)inden-1-imine oxide?
2-ethoxycarbonyl-N-methyl-3-phenyl-6-(2-phenylethoxy)inden-1-imine oxide has a molecular weight of 427.50 g/mol, XLogP of 4.62, 7 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-(2-phenylethoxy)inden-1-imine oxide is sourced from PubChem (CID 11647600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).