ethyl 4-[4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate

C26H20N2O6 — CID 2389975

IUPACethyl 4-[4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c(/C=N/c3ccc4c(c3)OCO4)c3ccccc3c2=O)cc1
InChIInChI=1S/C26H20N2O6/c1-2-32-26(31)16-7-10-18(11-8-16)28-24(29)20-6-4-3-5-19(20)21(25(28)30)14-27-17-9-12-22-23(13-17)34-15-33-22/h3-14,30H,2,15H2,1H3/b27-14+
InChIKeyDARDVXYBJFIVMJ-MZJWZYIUSA-N
MW456.45 g/mol
LogP4.35
Rot. Bonds5

About ethyl 4-[4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate

ethyl 4-[4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate (PubChem CID 2389975) has the molecular formula C26H20N2O6 and a molecular weight of 456.45 g/mol. Its IUPAC name is ethyl 4-[4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
PubChem CID2389975
Molecular FormulaC26H20N2O6
Molecular Weight456.45 g/mol
Exact Mass456.13
IUPAC Nameethyl 4-[4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)c(/C=N/c3ccc4c(c3)OCO4)c3ccccc3c2=O)cc1
InChIInChI=1S/C26H20N2O6/c1-2-32-26(31)16-7-10-18(11-8-16)28-24(29)20-6-4-3-5-19(20)21(25(28)30)14-27-17-9-12-22-23(13-17)34-15-33-22/h3-14,30H,2,15H2,1H3/b27-14+
InChIKeyDARDVXYBJFIVMJ-MZJWZYIUSA-N
XLogP4.35
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-hydroxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate
CID 3603965
ethyl 4-[4-[(2,6-dimethylphenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 2390241
butyl 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzoate
CID 3879666
ethyl 4-[3-hydroxy-1-oxo-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate
CID 2489201
ethyl 2-[(E)-[2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 135591209
ethyl 4-[4-[[2-chloro-5-(diethylsulfamoyl)phenyl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 4832301
4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one
CID 2390056
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzamide
CID 2489308
4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one
CID 3257363
ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate
CID 135503877
ethyl 4-[3-hydroxy-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate
CID 4852053
3-hydroxy-4-[(4-methylphenyl)iminomethyl]-2-phenylisoquinolin-1-one
CID 3561966

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate?
The IUPAC name of ethyl 4-[4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate (CID 2389975) is ethyl 4-[4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate is CCOC(=O)c1ccc(-n2c(O)c(/C=N/c3ccc4c(c3)OCO4)c3ccccc3c2=O)cc1.
What is the InChIKey of ethyl 4-[4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate?
The InChIKey is DARDVXYBJFIVMJ-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H20N2O6/c1-2-32-26(31)16-7-10-18(11-8-16)28-24(29)20-6-4-3-5-19(20)21(25(28)30)14-27-17-9-12-22-23(13-17)34-15-33-22/h3-14,30H,2,15H2,1H3/b27-14+.
What are the key properties of ethyl 4-[4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate?
ethyl 4-[4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate has a molecular weight of 456.45 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate is sourced from PubChem (CID 2389975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).