diethyl 2-(2-methylquinolin-7-yl)propanedioate

C17H19NO4 — CID 70984111

IUPACdiethyl 2-(2-methylquinolin-7-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc2ccc(C)nc2c1
InChIInChI=1S/C17H19NO4/c1-4-21-16(19)15(17(20)22-5-2)13-9-8-12-7-6-11(3)18-14(12)10-13/h6-10,15H,4-5H2,1-3H3
InChIKeyNDCTZGWPGWUFOV-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.75
Rot. Bonds5

About diethyl 2-(2-methylquinolin-7-yl)propanedioate

diethyl 2-(2-methylquinolin-7-yl)propanedioate (PubChem CID 70984111) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is diethyl 2-(2-methylquinolin-7-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-methylquinolin-7-yl)propanedioate
PubChem CID70984111
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namediethyl 2-(2-methylquinolin-7-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc2ccc(C)nc2c1
InChIInChI=1S/C17H19NO4/c1-4-21-16(19)15(17(20)22-5-2)13-9-8-12-7-6-11(3)18-14(12)10-13/h6-10,15H,4-5H2,1-3H3
InChIKeyNDCTZGWPGWUFOV-UHFFFAOYSA-N
XLogP2.75
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(2,6-dimethyl-4-pyridinyl)propanedioate
CID 175006803
ethyl 2-[hydroxy-(2-methylquinolin-6-yl)methyl]butanoate
CID 105379517
diethyl 2-(1-benzofuran-6-yl)propanedioate
CID 166892758
methyl 2-(ethylamino)-2-(2-methylquinolin-6-yl)acetate
CID 105378902
ethyl 2-(2-methylquinolin-6-yl)-2-(prop-2-enylamino)acetate
CID 105378922
ethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate
CID 70584243
ethyl 3-methyl-2-quinolin-7-ylbutanoate
CID 81224996
3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid
CID 139774449
sodium 4-(1,3-diethoxy-1,3-dioxopropan-2-yl)phenolate
CID 139263957
ethyl 2-(aminomethyl)-3-(2-methylquinolin-6-yl)propanoate
CID 105379036
diethyl 2-(3-iodophenyl)propanedioate
CID 135193492
diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate
CID 62795748

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methylquinolin-7-yl)propanedioate?
The IUPAC name of diethyl 2-(2-methylquinolin-7-yl)propanedioate (CID 70984111) is diethyl 2-(2-methylquinolin-7-yl)propanedioate.
What is the SMILES notation for diethyl 2-(2-methylquinolin-7-yl)propanedioate?
The canonical SMILES for diethyl 2-(2-methylquinolin-7-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1ccc2ccc(C)nc2c1.
What is the InChIKey of diethyl 2-(2-methylquinolin-7-yl)propanedioate?
The InChIKey is NDCTZGWPGWUFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-4-21-16(19)15(17(20)22-5-2)13-9-8-12-7-6-11(3)18-14(12)10-13/h6-10,15H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(2-methylquinolin-7-yl)propanedioate?
diethyl 2-(2-methylquinolin-7-yl)propanedioate has a molecular weight of 301.34 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methylquinolin-7-yl)propanedioate is sourced from PubChem (CID 70984111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).