ethyl 5-chloro-4-(3-ethoxy-3-oxopropyl)-2-methylquinoline-3-carboxylate

C18H20ClNO4 — CID 167448688

IUPACethyl 5-chloro-4-(3-ethoxy-3-oxopropyl)-2-methylquinoline-3-carboxylate
SMILESCCOC(=O)CCc1c(C(=O)OCC)c(C)nc2cccc(Cl)c12
InChIInChI=1S/C18H20ClNO4/c1-4-23-15(21)10-9-12-16(18(22)24-5-2)11(3)20-14-8-6-7-13(19)17(12)14/h6-8H,4-5,9-10H2,1-3H3
InChIKeyJFLOHDLTSZKBGK-UHFFFAOYSA-N
MW349.81 g/mol
LogP3.87
Rot. Bonds6

About ethyl 5-chloro-4-(3-ethoxy-3-oxopropyl)-2-methylquinoline-3-carboxylate

ethyl 5-chloro-4-(3-ethoxy-3-oxopropyl)-2-methylquinoline-3-carboxylate (PubChem CID 167448688) has the molecular formula C18H20ClNO4 and a molecular weight of 349.81 g/mol. Its IUPAC name is ethyl 5-chloro-4-(3-ethoxy-3-oxopropyl)-2-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-4-(3-ethoxy-3-oxopropyl)-2-methylquinoline-3-carboxylate
PubChem CID167448688
Molecular FormulaC18H20ClNO4
Molecular Weight349.81 g/mol
Exact Mass349.11
IUPAC Nameethyl 5-chloro-4-(3-ethoxy-3-oxopropyl)-2-methylquinoline-3-carboxylate
SMILESCCOC(=O)CCc1c(C(=O)OCC)c(C)nc2cccc(Cl)c12
InChIInChI=1S/C18H20ClNO4/c1-4-23-15(21)10-9-12-16(18(22)24-5-2)11(3)20-14-8-6-7-13(19)17(12)14/h6-8H,4-5,9-10H2,1-3H3
InChIKeyJFLOHDLTSZKBGK-UHFFFAOYSA-N
XLogP3.87
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-5-nitroquinoline-3-carboxylate
CID 167448645
ethyl 4-amino-5-chloro-2-methylquinoline-3-carboxylate
CID 11780400
ethyl 4-amino-2,5-dimethylquinoline-3-carboxylate
CID 66746516
ethyl 3-(2-chloro-6-methoxyphenyl)propanoate
CID 134632461
ethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-7-nitroquinoline-3-carboxylate
CID 167448709
(4-ethoxy-4-oxobutyl) 2,6-dichlorobenzoate
CID 12832602
ethyl 2-methyl-4-pentylquinoline-3-carboxylate
CID 45141729
ethyl 4-[(3-chlorophenyl)methyl]-2-methylquinoline-3-carboxylate
CID 45142175
ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate
CID 59868739
ethyl 4-chloro-2-(2-chloro-6-fluorophenyl)-6-methylpyrimidine-5-carboxylate
CID 118348302
ethyl 4-bromo-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate
CID 67316463
ethyl 5-chloro-4-(hydroxymethyl)-2-oxo-1H-quinoline-3-carboxylate
CID 90455879

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-4-(3-ethoxy-3-oxopropyl)-2-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 5-chloro-4-(3-ethoxy-3-oxopropyl)-2-methylquinoline-3-carboxylate (CID 167448688) is ethyl 5-chloro-4-(3-ethoxy-3-oxopropyl)-2-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-4-(3-ethoxy-3-oxopropyl)-2-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-4-(3-ethoxy-3-oxopropyl)-2-methylquinoline-3-carboxylate is CCOC(=O)CCc1c(C(=O)OCC)c(C)nc2cccc(Cl)c12.
What is the InChIKey of ethyl 5-chloro-4-(3-ethoxy-3-oxopropyl)-2-methylquinoline-3-carboxylate?
The InChIKey is JFLOHDLTSZKBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4/c1-4-23-15(21)10-9-12-16(18(22)24-5-2)11(3)20-14-8-6-7-13(19)17(12)14/h6-8H,4-5,9-10H2,1-3H3.
What are the key properties of ethyl 5-chloro-4-(3-ethoxy-3-oxopropyl)-2-methylquinoline-3-carboxylate?
ethyl 5-chloro-4-(3-ethoxy-3-oxopropyl)-2-methylquinoline-3-carboxylate has a molecular weight of 349.81 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-4-(3-ethoxy-3-oxopropyl)-2-methylquinoline-3-carboxylate is sourced from PubChem (CID 167448688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).