diethyl 3-methyl-2-(4-oxo-1H-quinolin-2-yl)pentanedioate

C19H23NO5 — CID 10617502

IUPACdiethyl 3-methyl-2-(4-oxo-1H-quinolin-2-yl)pentanedioate
SMILESCCOC(=O)CC(C)C(C(=O)OCC)c1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C19H23NO5/c1-4-24-17(22)10-12(3)18(19(23)25-5-2)15-11-16(21)13-8-6-7-9-14(13)20-15/h6-9,11-12,18H,4-5,10H2,1-3H3,(H,20,21)
InChIKeySQMSRWSZPPCJCD-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.76
Rot. Bonds7

About diethyl 3-methyl-2-(4-oxo-1H-quinolin-2-yl)pentanedioate

diethyl 3-methyl-2-(4-oxo-1H-quinolin-2-yl)pentanedioate (PubChem CID 10617502) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is diethyl 3-methyl-2-(4-oxo-1H-quinolin-2-yl)pentanedioate.

Molecular Properties

Compound Namediethyl 3-methyl-2-(4-oxo-1H-quinolin-2-yl)pentanedioate
PubChem CID10617502
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Namediethyl 3-methyl-2-(4-oxo-1H-quinolin-2-yl)pentanedioate
SMILESCCOC(=O)CC(C)C(C(=O)OCC)c1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C19H23NO5/c1-4-24-17(22)10-12(3)18(19(23)25-5-2)15-11-16(21)13-8-6-7-9-14(13)20-15/h6-9,11-12,18H,4-5,10H2,1-3H3,(H,20,21)
InChIKeySQMSRWSZPPCJCD-UHFFFAOYSA-N
XLogP2.76
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-3-(1H-indol-2-yl)butanoate
CID 98010811
[(4-oxo-1H-quinoline-2-carbonyl)amino] butanoate
CID 154170770
ethyl 4-(9H-carbazol-2-yl)-3,4-dihydroxybutanoate
CID 171898377
ethyl 2-(2-methyl-4-oxo-1H-quinolin-3-yl)acetate
CID 70807104
ethyl 3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-phenylpropanoate
CID 91972743
N-ethyl-4-oxo-1H-quinoline-2-carboxamide
CID 47115379
ethyl 2-(3-ethyl-1H-indol-2-yl)acetate
CID 15424486
ethyl 2-(3-oxo-1,4-dihydrofuro[3,4-b]indol-1-yl)propanoate
CID 23245119
ethyl 2-oxo-4-propan-2-yl-1H-quinoline-3-carboxylate
CID 15722478
diethyl 2-(2-nitro-1H-indol-3-yl)propanedioate
CID 10969240
acetamide;4-oxo-1H-quinoline-2-carboxylic acid
CID 160920347
ethyl 3-(2-nitro-1H-indol-3-yl)propanoate
CID 140973009

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-2-(4-oxo-1H-quinolin-2-yl)pentanedioate?
The IUPAC name of diethyl 3-methyl-2-(4-oxo-1H-quinolin-2-yl)pentanedioate (CID 10617502) is diethyl 3-methyl-2-(4-oxo-1H-quinolin-2-yl)pentanedioate.
What is the SMILES notation for diethyl 3-methyl-2-(4-oxo-1H-quinolin-2-yl)pentanedioate?
The canonical SMILES for diethyl 3-methyl-2-(4-oxo-1H-quinolin-2-yl)pentanedioate is CCOC(=O)CC(C)C(C(=O)OCC)c1cc(=O)c2ccccc2[nH]1.
What is the InChIKey of diethyl 3-methyl-2-(4-oxo-1H-quinolin-2-yl)pentanedioate?
The InChIKey is SQMSRWSZPPCJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-4-24-17(22)10-12(3)18(19(23)25-5-2)15-11-16(21)13-8-6-7-9-14(13)20-15/h6-9,11-12,18H,4-5,10H2,1-3H3,(H,20,21).
What are the key properties of diethyl 3-methyl-2-(4-oxo-1H-quinolin-2-yl)pentanedioate?
diethyl 3-methyl-2-(4-oxo-1H-quinolin-2-yl)pentanedioate has a molecular weight of 345.40 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-2-(4-oxo-1H-quinolin-2-yl)pentanedioate is sourced from PubChem (CID 10617502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).