ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate

C21H19NO6 — CID 135503877

IUPACethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate
SMILESCCOC(=O)c1ccc(-n2c(O)c(C(=O)OCC)c3ccccc3c2=O)cc1
InChIInChI=1S/C21H19NO6/c1-3-27-20(25)13-9-11-14(12-10-13)22-18(23)16-8-6-5-7-15(16)17(19(22)24)21(26)28-4-2/h5-12,24H,3-4H2,1-2H3
InChIKeyFZMUHXMRARELBX-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.05
Rot. Bonds5

About ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate

ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate (PubChem CID 135503877) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate
PubChem CID135503877
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Nameethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate
SMILESCCOC(=O)c1ccc(-n2c(O)c(C(=O)OCC)c3ccccc3c2=O)cc1
InChIInChI=1S/C21H19NO6/c1-3-27-20(25)13-9-11-14(12-10-13)22-18(23)16-8-6-5-7-15(16)17(19(22)24)21(26)28-4-2/h5-12,24H,3-4H2,1-2H3
InChIKeyFZMUHXMRARELBX-UHFFFAOYSA-N
XLogP3.05
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 744635
ethyl 4-[4-[(2,6-dimethylphenyl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 2390241
ethyl 2-[(E)-[2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 135591209
ethyl 4-[3-hydroxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate
CID 3603965
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 4-[4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 2389975
(4-ethoxycarbonylphenyl) 2-methyl-1-oxoisoquinoline-4-carboxylate
CID 53092804
ethyl 4-[3-hydroxy-1-oxo-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]iminomethyl]isoquinolin-2-yl]benzoate
CID 2489201
ethyl 4-[4-[[2-chloro-5-(diethylsulfamoyl)phenyl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 4832301
diethyl 2-(4-ethoxycarbonylphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate
CID 16647708
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
ethyl 4-pyrrol-1-ylbenzoate
CID 2736468

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate (CID 135503877) is ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate is CCOC(=O)c1ccc(-n2c(O)c(C(=O)OCC)c3ccccc3c2=O)cc1.
What is the InChIKey of ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate?
The InChIKey is FZMUHXMRARELBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c1-3-27-20(25)13-9-11-14(12-10-13)22-18(23)16-8-6-5-7-15(16)17(19(22)24)21(26)28-4-2/h5-12,24H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate?
ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate has a molecular weight of 381.38 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 135503877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).