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

C24H27NO4 — CID 11632586

IUPAC2-ethoxycarbonyl-3-ethyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide
SMILESCCOC(=O)C1=C(CC)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-]
InChIInChI=1S/C24H27NO4/c1-4-19-20-14-13-18(29-15-9-12-17-10-7-6-8-11-17)16-21(20)23(25(3)27)22(19)24(26)28-5-2/h6-8,10-11,13-14,16H,4-5,9,12,15H2,1-3H3/b25-23+
InChIKeyAWXDDUOJJDJOJB-WJTDDFOZSA-N
MW393.48 g/mol
LogP4.37
Rot. Bonds8

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

2-ethoxycarbonyl-3-ethyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide (PubChem CID 11632586) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-ethoxycarbonyl-3-ethyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide.

Molecular Properties

Compound Name2-ethoxycarbonyl-3-ethyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide
PubChem CID11632586
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name2-ethoxycarbonyl-3-ethyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide
SMILESCCOC(=O)C1=C(CC)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-]
InChIInChI=1S/C24H27NO4/c1-4-19-20-14-13-18(29-15-9-12-17-10-7-6-8-11-17)16-21(20)23(25(3)27)22(19)24(26)28-5-2/h6-8,10-11,13-14,16H,4-5,9,12,15H2,1-3H3/b25-23+
InChIKeyAWXDDUOJJDJOJB-WJTDDFOZSA-N
XLogP4.37
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.37
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-3-ethyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide?
The IUPAC name of 2-ethoxycarbonyl-3-ethyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide (CID 11632586) is 2-ethoxycarbonyl-3-ethyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide.
What is the SMILES notation for 2-ethoxycarbonyl-3-ethyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide?
The canonical SMILES for 2-ethoxycarbonyl-3-ethyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide is CCOC(=O)C1=C(CC)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-].
What is the InChIKey of 2-ethoxycarbonyl-3-ethyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide?
The InChIKey is AWXDDUOJJDJOJB-WJTDDFOZSA-N. The full InChI is InChI=1S/C24H27NO4/c1-4-19-20-14-13-18(29-15-9-12-17-10-7-6-8-11-17)16-21(20)23(25(3)27)22(19)24(26)28-5-2/h6-8,10-11,13-14,16H,4-5,9,12,15H2,1-3H3/b25-23+.
What are the key properties of 2-ethoxycarbonyl-3-ethyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide?
2-ethoxycarbonyl-3-ethyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide has a molecular weight of 393.48 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-3-ethyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide is sourced from PubChem (CID 11632586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).