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

C29H29NO4 — CID 11712195

IUPAC2-ethoxycarbonyl-N-methyl-3-(3-methylphenyl)-6-(3-phenylpropoxy)inden-1-imine oxide
SMILESCCOC(=O)C1=C(c2cccc(C)c2)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-]
InChIInChI=1S/C29H29NO4/c1-4-33-29(31)27-26(22-14-8-10-20(2)18-22)24-16-15-23(19-25(24)28(27)30(3)32)34-17-9-13-21-11-6-5-7-12-21/h5-8,10-12,14-16,18-19H,4,9,13,17H2,1-3H3/b30-28+
InChIKeyYWLHCBDNRJLZCC-SJCQXOIGSA-N
MW455.55 g/mol
LogP5.31
Rot. Bonds8

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

2-ethoxycarbonyl-N-methyl-3-(3-methylphenyl)-6-(3-phenylpropoxy)inden-1-imine oxide (PubChem CID 11712195) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is 2-ethoxycarbonyl-N-methyl-3-(3-methylphenyl)-6-(3-phenylpropoxy)inden-1-imine oxide.

Molecular Properties

Compound Name2-ethoxycarbonyl-N-methyl-3-(3-methylphenyl)-6-(3-phenylpropoxy)inden-1-imine oxide
PubChem CID11712195
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Name2-ethoxycarbonyl-N-methyl-3-(3-methylphenyl)-6-(3-phenylpropoxy)inden-1-imine oxide
SMILESCCOC(=O)C1=C(c2cccc(C)c2)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-]
InChIInChI=1S/C29H29NO4/c1-4-33-29(31)27-26(22-14-8-10-20(2)18-22)24-16-15-23(19-25(24)28(27)30(3)32)34-17-9-13-21-11-6-5-7-12-21/h5-8,10-12,14-16,18-19H,4,9,13,17H2,1-3H3/b30-28+
InChIKeyYWLHCBDNRJLZCC-SJCQXOIGSA-N
XLogP5.31
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.31
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-(3-methylphenyl)-6-(3-phenylpropoxy)inden-1-imine oxide?
The IUPAC name of 2-ethoxycarbonyl-N-methyl-3-(3-methylphenyl)-6-(3-phenylpropoxy)inden-1-imine oxide (CID 11712195) is 2-ethoxycarbonyl-N-methyl-3-(3-methylphenyl)-6-(3-phenylpropoxy)inden-1-imine oxide.
What is the SMILES notation for 2-ethoxycarbonyl-N-methyl-3-(3-methylphenyl)-6-(3-phenylpropoxy)inden-1-imine oxide?
The canonical SMILES for 2-ethoxycarbonyl-N-methyl-3-(3-methylphenyl)-6-(3-phenylpropoxy)inden-1-imine oxide is CCOC(=O)C1=C(c2cccc(C)c2)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-].
What is the InChIKey of 2-ethoxycarbonyl-N-methyl-3-(3-methylphenyl)-6-(3-phenylpropoxy)inden-1-imine oxide?
The InChIKey is YWLHCBDNRJLZCC-SJCQXOIGSA-N. The full InChI is InChI=1S/C29H29NO4/c1-4-33-29(31)27-26(22-14-8-10-20(2)18-22)24-16-15-23(19-25(24)28(27)30(3)32)34-17-9-13-21-11-6-5-7-12-21/h5-8,10-12,14-16,18-19H,4,9,13,17H2,1-3H3/b30-28+.
What are the key properties of 2-ethoxycarbonyl-N-methyl-3-(3-methylphenyl)-6-(3-phenylpropoxy)inden-1-imine oxide?
2-ethoxycarbonyl-N-methyl-3-(3-methylphenyl)-6-(3-phenylpropoxy)inden-1-imine oxide has a molecular weight of 455.55 g/mol, XLogP of 5.31, 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-(3-methylphenyl)-6-(3-phenylpropoxy)inden-1-imine oxide is sourced from PubChem (CID 11712195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).