3-(1,3-benzodioxol-5-yl)-2-ethoxycarbonyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide

C29H27NO6 — CID 11569310

IUPAC3-(1,3-benzodioxol-5-yl)-2-ethoxycarbonyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide
SMILESCCOC(=O)C1=C(c2ccc3c(c2)OCO3)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-]
InChIInChI=1S/C29H27NO6/c1-3-33-29(31)27-26(20-11-14-24-25(16-20)36-18-35-24)22-13-12-21(17-23(22)28(27)30(2)32)34-15-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-14,16-17H,3,7,10,15,18H2,1-2H3/b30-28+
InChIKeyRLCGQWZKSYOBHP-SJCQXOIGSA-N
MW485.54 g/mol
LogP4.73
Rot. Bonds8

About 3-(1,3-benzodioxol-5-yl)-2-ethoxycarbonyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide

3-(1,3-benzodioxol-5-yl)-2-ethoxycarbonyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide (PubChem CID 11569310) has the molecular formula C29H27NO6 and a molecular weight of 485.54 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-ethoxycarbonyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-ethoxycarbonyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide
PubChem CID11569310
Molecular FormulaC29H27NO6
Molecular Weight485.54 g/mol
Exact Mass485.18
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-ethoxycarbonyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide
SMILESCCOC(=O)C1=C(c2ccc3c(c2)OCO3)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-]
InChIInChI=1S/C29H27NO6/c1-3-33-29(31)27-26(20-11-14-24-25(16-20)36-18-35-24)22-13-12-21(17-23(22)28(27)30(2)32)34-15-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-14,16-17H,3,7,10,15,18H2,1-2H3/b30-28+
InChIKeyRLCGQWZKSYOBHP-SJCQXOIGSA-N
XLogP4.73
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

(4Z)-4-(3-ethoxy-4-methoxybenzylidene)-3-phenyl-1,2-oxazol-5(4H)-one
CID 685684
4-(Benzo[d][1,3]dioxol-5-ylmethylene)-3-phenylisoxazol-5(4H)-one
CID 5394836
ethyl 1-(methylnitroso)-3-phenyl-6-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-1H-indene-2-carboxylate
CID 11524965
ethyl (1E)-6-methoxy-1-[methyl(oxido)imino]-3-phenyl-1H-indene-2-carboxylate
CID 11530143
ethyl 3-(furan-3-yl)-1-(methylnitroso)-6-(3-phenylpropoxy)-1H-indene-2-carboxylate
CID 11575609
ethyl 1-(methylnitroso)-3-(4-methylphenyl)-6-(3-phenylpropoxy)-1H-indene-2-carboxylate
CID 11597691
ethyl 3-ethyl-1-(methylnitroso)-6-(3-phenylpropoxy)-1H-indene-2-carboxylate
CID 11632586
ethyl 1-(methylnitroso)-3-phenyl-6-(2-phenylethoxy)-1H-indene-2-carboxylate
CID 11647600
ethyl 6-[2-(adamantan-1-yl)ethoxy]-1-(methylnitroso)-3-phenyl-1H-indene-2-carboxylate
CID 11670288
ethyl 1-(methylnitroso)-3-phenyl-6-(3-phenylpropoxy)-1H-indene-2-carboxylate
CID 11697915
ethyl 1-(methylnitroso)-3-(pentan-3-yl)-6-(3-phenylpropoxy)-1H-indene-2-carboxylate
CID 11704765
ethyl 1-(methylnitroso)-3-(3-methylphenyl)-6-(3-phenylpropoxy)-1H-indene-2-carboxylate
CID 11712195

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-ethoxycarbonyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-ethoxycarbonyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide (CID 11569310) is 3-(1,3-benzodioxol-5-yl)-2-ethoxycarbonyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-ethoxycarbonyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-ethoxycarbonyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide is CCOC(=O)C1=C(c2ccc3c(c2)OCO3)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-].
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-ethoxycarbonyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide?
The InChIKey is RLCGQWZKSYOBHP-SJCQXOIGSA-N. The full InChI is InChI=1S/C29H27NO6/c1-3-33-29(31)27-26(20-11-14-24-25(16-20)36-18-35-24)22-13-12-21(17-23(22)28(27)30(2)32)34-15-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-14,16-17H,3,7,10,15,18H2,1-2H3/b30-28+.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-ethoxycarbonyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide?
3-(1,3-benzodioxol-5-yl)-2-ethoxycarbonyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide has a molecular weight of 485.54 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-ethoxycarbonyl-N-methyl-6-(3-phenylpropoxy)inden-1-imine oxide is sourced from PubChem (CID 11569310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).