ethyl 4-(6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-4-yl)benzoate

C20H19NO5 — CID 102280851

IUPACethyl 4-(6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-4-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2c3c(cc4c2C(=O)N(C)CC4)OCO3)cc1
InChIInChI=1S/C20H19NO5/c1-3-24-20(23)13-6-4-12(5-7-13)16-17-14(8-9-21(2)19(17)22)10-15-18(16)26-11-25-15/h4-7,10H,3,8-9,11H2,1-2H3
InChIKeyGSDPGYDKLPBHGZ-UHFFFAOYSA-N
MW353.37 g/mol
LogP2.89
Rot. Bonds3

About ethyl 4-(6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-4-yl)benzoate

ethyl 4-(6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-4-yl)benzoate (PubChem CID 102280851) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is ethyl 4-(6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-4-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-4-yl)benzoate
PubChem CID102280851
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Nameethyl 4-(6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-4-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2c3c(cc4c2C(=O)N(C)CC4)OCO3)cc1
InChIInChI=1S/C20H19NO5/c1-3-24-20(23)13-6-4-12(5-7-13)16-17-14(8-9-21(2)19(17)22)10-15-18(16)26-11-25-15/h4-7,10H,3,8-9,11H2,1-2H3
InChIKeyGSDPGYDKLPBHGZ-UHFFFAOYSA-N
XLogP2.89
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-4-yl)benzoate with MolForge

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Related Compounds

ethyl 4-[(5-bromo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methyl]benzoate
CID 141294442
1-(1,3-benzodioxol-5-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone
CID 3821454
ethyl 4-(furan-3-yl)benzoate
CID 86071197
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
ethyl 11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaene-17-carboxylate
CID 10830750
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
N-[(4-methoxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 127252812
ethyl 4-(4-trimethylsilylphenyl)benzoate
CID 162408252
ethyl 4-[5-(4-ethoxycarbonylphenyl)-1-methylpyrrol-2-yl]benzoate
CID 102204589
N-hydroxy-4-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetyl]benzeneamine oxide
CID 163176210
butane;ethyl 4-aminobenzoate
CID 67389405
ethyl 4-methylbenzoate;hydrochloride
CID 172804692

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-4-yl)benzoate?
The IUPAC name of ethyl 4-(6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-4-yl)benzoate (CID 102280851) is ethyl 4-(6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-4-yl)benzoate.
What is the SMILES notation for ethyl 4-(6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-4-yl)benzoate?
The canonical SMILES for ethyl 4-(6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-4-yl)benzoate is CCOC(=O)c1ccc(-c2c3c(cc4c2C(=O)N(C)CC4)OCO3)cc1.
What is the InChIKey of ethyl 4-(6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-4-yl)benzoate?
The InChIKey is GSDPGYDKLPBHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-3-24-20(23)13-6-4-12(5-7-13)16-17-14(8-9-21(2)19(17)22)10-15-18(16)26-11-25-15/h4-7,10H,3,8-9,11H2,1-2H3.
What are the key properties of ethyl 4-(6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-4-yl)benzoate?
ethyl 4-(6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-4-yl)benzoate has a molecular weight of 353.37 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-4-yl)benzoate is sourced from PubChem (CID 102280851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).