3-O-ethyl 4-O-prop-2-enyl 2-methylquinoline-3,4-dicarboxylate

C17H17NO4 — CID 177389903

IUPAC3-O-ethyl 4-O-prop-2-enyl 2-methylquinoline-3,4-dicarboxylate
SMILESC=CCOC(=O)c1c(C(=O)OCC)c(C)nc2ccccc12
InChIInChI=1S/C17H17NO4/c1-4-10-22-17(20)15-12-8-6-7-9-13(12)18-11(3)14(15)16(19)21-5-2/h4,6-9H,1,5,10H2,2-3H3
InChIKeyRBMUDBDKHCEXHK-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.06
Rot. Bonds5

About 3-O-ethyl 4-O-prop-2-enyl 2-methylquinoline-3,4-dicarboxylate

3-O-ethyl 4-O-prop-2-enyl 2-methylquinoline-3,4-dicarboxylate (PubChem CID 177389903) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-O-ethyl 4-O-prop-2-enyl 2-methylquinoline-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 4-O-prop-2-enyl 2-methylquinoline-3,4-dicarboxylate
PubChem CID177389903
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name3-O-ethyl 4-O-prop-2-enyl 2-methylquinoline-3,4-dicarboxylate
SMILESC=CCOC(=O)c1c(C(=O)OCC)c(C)nc2ccccc12
InChIInChI=1S/C17H17NO4/c1-4-10-22-17(20)15-12-8-6-7-9-13(12)18-11(3)14(15)16(19)21-5-2/h4,6-9H,1,5,10H2,2-3H3
InChIKeyRBMUDBDKHCEXHK-UHFFFAOYSA-N
XLogP3.06
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-4-pentylquinoline-3-carboxylate
CID 45141729
ethyl 4-(4-fluorophenyl)-2-methylquinoline-3-carboxylate
CID 11594733
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
[2-oxo-2-(N-prop-2-enylanilino)ethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825442
ethyl 1-phenyl-3-prop-2-enylisoquinoline-4-carboxylate
CID 102482698
CID 154709525
CID 154709525
diethyl 4-chloroquinoline-2,3-dicarboxylate
CID 169101735
ethyl 2-amino-4-chloroquinoline-3-carboxylate
CID 141107450
ethyl 4-[(3-chlorophenyl)methyl]-2-methylquinoline-3-carboxylate
CID 45142175
bis(prop-2-enyl) 2-methylnaphthalene-1,3-dicarboxylate
CID 53236040
ethyl 2-chloro-4-phenylquinoline-3-carboxylate
CID 15669479
2-[(3-ethoxycarbonyl-4-methylquinolin-2-yl)amino]acetic acid
CID 122047294

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 4-O-prop-2-enyl 2-methylquinoline-3,4-dicarboxylate?
The IUPAC name of 3-O-ethyl 4-O-prop-2-enyl 2-methylquinoline-3,4-dicarboxylate (CID 177389903) is 3-O-ethyl 4-O-prop-2-enyl 2-methylquinoline-3,4-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 4-O-prop-2-enyl 2-methylquinoline-3,4-dicarboxylate?
The canonical SMILES for 3-O-ethyl 4-O-prop-2-enyl 2-methylquinoline-3,4-dicarboxylate is C=CCOC(=O)c1c(C(=O)OCC)c(C)nc2ccccc12.
What is the InChIKey of 3-O-ethyl 4-O-prop-2-enyl 2-methylquinoline-3,4-dicarboxylate?
The InChIKey is RBMUDBDKHCEXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-4-10-22-17(20)15-12-8-6-7-9-13(12)18-11(3)14(15)16(19)21-5-2/h4,6-9H,1,5,10H2,2-3H3.
What are the key properties of 3-O-ethyl 4-O-prop-2-enyl 2-methylquinoline-3,4-dicarboxylate?
3-O-ethyl 4-O-prop-2-enyl 2-methylquinoline-3,4-dicarboxylate has a molecular weight of 299.33 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 4-O-prop-2-enyl 2-methylquinoline-3,4-dicarboxylate is sourced from PubChem (CID 177389903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).