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

C26H25NO5 — CID 11575609

IUPAC2-ethoxycarbonyl-3-(furan-3-yl)-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide
SMILESCCOC(=O)C1=C(c2ccoc2)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-]
InChIInChI=1S/C26H25NO5/c1-3-31-26(28)24-23(19-13-15-30-17-19)21-12-11-20(16-22(21)25(24)27(2)29)32-14-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-13,15-17H,3,7,10,14H2,1-2H3/b27-25+
InChIKeyXNTMLZUPHJCKBD-IMVLJIQESA-N
MW431.49 g/mol
LogP4.60
Rot. Bonds8

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

2-ethoxycarbonyl-3-(furan-3-yl)-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide (PubChem CID 11575609) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-ethoxycarbonyl-3-(furan-3-yl)-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide.

Molecular Properties

Compound Name2-ethoxycarbonyl-3-(furan-3-yl)-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide
PubChem CID11575609
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name2-ethoxycarbonyl-3-(furan-3-yl)-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide
SMILESCCOC(=O)C1=C(c2ccoc2)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-]
InChIInChI=1S/C26H25NO5/c1-3-31-26(28)24-23(19-13-15-30-17-19)21-12-11-20(16-22(21)25(24)27(2)29)32-14-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-13,15-17H,3,7,10,14H2,1-2H3/b27-25+
InChIKeyXNTMLZUPHJCKBD-IMVLJIQESA-N
XLogP4.60
TPSA74.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(furan-3-yl)-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide?
The IUPAC name of 2-ethoxycarbonyl-3-(furan-3-yl)-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide (CID 11575609) is 2-ethoxycarbonyl-3-(furan-3-yl)-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide.
What is the SMILES notation for 2-ethoxycarbonyl-3-(furan-3-yl)-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide?
The canonical SMILES for 2-ethoxycarbonyl-3-(furan-3-yl)-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide is CCOC(=O)C1=C(c2ccoc2)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-].
What is the InChIKey of 2-ethoxycarbonyl-3-(furan-3-yl)-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide?
The InChIKey is XNTMLZUPHJCKBD-IMVLJIQESA-N. The full InChI is InChI=1S/C26H25NO5/c1-3-31-26(28)24-23(19-13-15-30-17-19)21-12-11-20(16-22(21)25(24)27(2)29)32-14-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-13,15-17H,3,7,10,14H2,1-2H3/b27-25+.
What are the key properties of 2-ethoxycarbonyl-3-(furan-3-yl)-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide?
2-ethoxycarbonyl-3-(furan-3-yl)-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide has a molecular weight of 431.49 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-3-(furan-3-yl)-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide is sourced from PubChem (CID 11575609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).