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

C27H33NO4 — CID 11704765

IUPAC2-ethoxycarbonyl-N-methyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-imine oxide
SMILESCCOC(=O)C1=C(C(CC)CC)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-]
InChIInChI=1S/C27H33NO4/c1-5-20(6-2)24-22-16-15-21(32-17-11-14-19-12-9-8-10-13-19)18-23(22)26(28(4)30)25(24)27(29)31-7-3/h8-10,12-13,15-16,18,20H,5-7,11,14,17H2,1-4H3/b28-26+
InChIKeyPMYYIXYOXRQKDF-BYCLXTJYSA-N
MW435.56 g/mol
LogP5.39
Rot. Bonds10

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

2-ethoxycarbonyl-N-methyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-imine oxide (PubChem CID 11704765) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is 2-ethoxycarbonyl-N-methyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-imine oxide.

Molecular Properties

Compound Name2-ethoxycarbonyl-N-methyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-imine oxide
PubChem CID11704765
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name2-ethoxycarbonyl-N-methyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-imine oxide
SMILESCCOC(=O)C1=C(C(CC)CC)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-]
InChIInChI=1S/C27H33NO4/c1-5-20(6-2)24-22-16-15-21(32-17-11-14-19-12-9-8-10-13-19)18-23(22)26(28(4)30)25(24)27(29)31-7-3/h8-10,12-13,15-16,18,20H,5-7,11,14,17H2,1-4H3/b28-26+
InChIKeyPMYYIXYOXRQKDF-BYCLXTJYSA-N
XLogP5.39
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.39
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-pentan-3-yl-6-(3-phenylpropoxy)inden-1-imine oxide?
The IUPAC name of 2-ethoxycarbonyl-N-methyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-imine oxide (CID 11704765) is 2-ethoxycarbonyl-N-methyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-imine oxide.
What is the SMILES notation for 2-ethoxycarbonyl-N-methyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-imine oxide?
The canonical SMILES for 2-ethoxycarbonyl-N-methyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-imine oxide is CCOC(=O)C1=C(C(CC)CC)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-].
What is the InChIKey of 2-ethoxycarbonyl-N-methyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-imine oxide?
The InChIKey is PMYYIXYOXRQKDF-BYCLXTJYSA-N. The full InChI is InChI=1S/C27H33NO4/c1-5-20(6-2)24-22-16-15-21(32-17-11-14-19-12-9-8-10-13-19)18-23(22)26(28(4)30)25(24)27(29)31-7-3/h8-10,12-13,15-16,18,20H,5-7,11,14,17H2,1-4H3/b28-26+.
What are the key properties of 2-ethoxycarbonyl-N-methyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-imine oxide?
2-ethoxycarbonyl-N-methyl-3-pentan-3-yl-6-(3-phenylpropoxy)inden-1-imine oxide has a molecular weight of 435.56 g/mol, XLogP of 5.39, 10 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-pentan-3-yl-6-(3-phenylpropoxy)inden-1-imine oxide is sourced from PubChem (CID 11704765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).