ethyl 4-chloro-7-methylquinoline-3-carboxylate;ethyl 4-chloro-6-phenylmethoxyquinoline-3-carboxylate;ethyl 5-methoxy-4-oxo-1H-quinoline-3-carboxylate;ethyl 8-phenylmethoxyquinoline-3-carboxylate

C64H58Cl2N4O12 — CID 158166346

IUPACethyl 4-chloro-7-methylquinoline-3-carboxylate;ethyl 4-chloro-6-phenylmethoxyquinoline-3-carboxylate;ethyl 5-methoxy-4-oxo-1H-quinoline-3-carboxylate;ethyl 8-phenylmethoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cccc(OC)c2c1=O.CCOC(=O)c1cnc2c(OCc3ccccc3)cccc2c1.CCOC(=O)c1cnc2cc(C)ccc2c1Cl.CCOC(=O)c1cnc2ccc(OCc3ccccc3)cc2c1Cl
InChIInChI=1S/C19H16ClNO3.C19H17NO3.C13H12ClNO2.C13H13NO4/c1-2-23-19(22)16-11-21-17-9-8-14(10-15(17)18(16)20)24-12-13-6-4-3-5-7-13;1-2-22-19(21)16-11-15-9-6-10-17(18(15)20-12-16)23-13-14-7-4-3-5-8-14;1-3-17-13(16)10-7-15-11-6-8(2)4-5-9(11)12(10)14;1-3-18-13(16)8-7-14-9-5-4-6-10(17-2)11(9)12(8)15/h3-11H,2,12H2,1H3;3-12H,2,13H2,1H3;4-7H,3H2,1-2H3;4-7H,3H2,1-2H3,(H,14,15)
InChIKeyFWWRACOQLVXWOR-UHFFFAOYSA-N
MW1146.09 g/mol
LogP13.72
Rot. Bonds15

About ethyl 4-chloro-7-methylquinoline-3-carboxylate;ethyl 4-chloro-6-phenylmethoxyquinoline-3-carboxylate;ethyl 5-methoxy-4-oxo-1H-quinoline-3-carboxylate;ethyl 8-phenylmethoxyquinoline-3-carboxylate

ethyl 4-chloro-7-methylquinoline-3-carboxylate;ethyl 4-chloro-6-phenylmethoxyquinoline-3-carboxylate;ethyl 5-methoxy-4-oxo-1H-quinoline-3-carboxylate;ethyl 8-phenylmethoxyquinoline-3-carboxylate (PubChem CID 158166346) has the molecular formula C64H58Cl2N4O12 and a molecular weight of 1146.09 g/mol. Its IUPAC name is ethyl 4-chloro-7-methylquinoline-3-carboxylate;ethyl 4-chloro-6-phenylmethoxyquinoline-3-carboxylate;ethyl 5-methoxy-4-oxo-1H-quinoline-3-carboxylate;ethyl 8-phenylmethoxyquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-7-methylquinoline-3-carboxylate;ethyl 4-chloro-6-phenylmethoxyquinoline-3-carboxylate;ethyl 5-methoxy-4-oxo-1H-quinoline-3-carboxylate;ethyl 8-phenylmethoxyquinoline-3-carboxylate
PubChem CID158166346
Molecular FormulaC64H58Cl2N4O12
Molecular Weight1146.09 g/mol
Exact Mass1144.34
IUPAC Nameethyl 4-chloro-7-methylquinoline-3-carboxylate;ethyl 4-chloro-6-phenylmethoxyquinoline-3-carboxylate;ethyl 5-methoxy-4-oxo-1H-quinoline-3-carboxylate;ethyl 8-phenylmethoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cccc(OC)c2c1=O.CCOC(=O)c1cnc2c(OCc3ccccc3)cccc2c1.CCOC(=O)c1cnc2cc(C)ccc2c1Cl.CCOC(=O)c1cnc2ccc(OCc3ccccc3)cc2c1Cl
InChIInChI=1S/C19H16ClNO3.C19H17NO3.C13H12ClNO2.C13H13NO4/c1-2-23-19(22)16-11-21-17-9-8-14(10-15(17)18(16)20)24-12-13-6-4-3-5-7-13;1-2-22-19(21)16-11-15-9-6-10-17(18(15)20-12-16)23-13-14-7-4-3-5-8-14;1-3-17-13(16)10-7-15-11-6-8(2)4-5-9(11)12(10)14;1-3-18-13(16)8-7-14-9-5-4-6-10(17-2)11(9)12(8)15/h3-11H,2,12H2,1H3;3-12H,2,13H2,1H3;4-7H,3H2,1-2H3;4-7H,3H2,1-2H3,(H,14,15)
InChIKeyFWWRACOQLVXWOR-UHFFFAOYSA-N
XLogP13.72
TPSA204.42 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001146.09
LogP ≤ 513.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 4-chloro-7-methylquinoline-3-carboxylate;ethyl 4-chloro-6-phenylmethoxyquinoline-3-carboxylate;ethyl 5-methoxy-4-oxo-1H-quinoline-3-carboxylate;ethyl 8-phenylmethoxyquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-7-methylquinoline-3-carboxylate;ethyl 4-chloro-6-phenylmethoxyquinoline-3-carboxylate;ethyl 5-methoxy-4-oxo-1H-quinoline-3-carboxylate;ethyl 8-phenylmethoxyquinoline-3-carboxylate?
The IUPAC name of ethyl 4-chloro-7-methylquinoline-3-carboxylate;ethyl 4-chloro-6-phenylmethoxyquinoline-3-carboxylate;ethyl 5-methoxy-4-oxo-1H-quinoline-3-carboxylate;ethyl 8-phenylmethoxyquinoline-3-carboxylate (CID 158166346) is ethyl 4-chloro-7-methylquinoline-3-carboxylate;ethyl 4-chloro-6-phenylmethoxyquinoline-3-carboxylate;ethyl 5-methoxy-4-oxo-1H-quinoline-3-carboxylate;ethyl 8-phenylmethoxyquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-7-methylquinoline-3-carboxylate;ethyl 4-chloro-6-phenylmethoxyquinoline-3-carboxylate;ethyl 5-methoxy-4-oxo-1H-quinoline-3-carboxylate;ethyl 8-phenylmethoxyquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-7-methylquinoline-3-carboxylate;ethyl 4-chloro-6-phenylmethoxyquinoline-3-carboxylate;ethyl 5-methoxy-4-oxo-1H-quinoline-3-carboxylate;ethyl 8-phenylmethoxyquinoline-3-carboxylate is CCOC(=O)c1c[nH]c2cccc(OC)c2c1=O.CCOC(=O)c1cnc2c(OCc3ccccc3)cccc2c1.CCOC(=O)c1cnc2cc(C)ccc2c1Cl.CCOC(=O)c1cnc2ccc(OCc3ccccc3)cc2c1Cl.
What is the InChIKey of ethyl 4-chloro-7-methylquinoline-3-carboxylate;ethyl 4-chloro-6-phenylmethoxyquinoline-3-carboxylate;ethyl 5-methoxy-4-oxo-1H-quinoline-3-carboxylate;ethyl 8-phenylmethoxyquinoline-3-carboxylate?
The InChIKey is FWWRACOQLVXWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3.C19H17NO3.C13H12ClNO2.C13H13NO4/c1-2-23-19(22)16-11-21-17-9-8-14(10-15(17)18(16)20)24-12-13-6-4-3-5-7-13;1-2-22-19(21)16-11-15-9-6-10-17(18(15)20-12-16)23-13-14-7-4-3-5-8-14;1-3-17-13(16)10-7-15-11-6-8(2)4-5-9(11)12(10)14;1-3-18-13(16)8-7-14-9-5-4-6-10(17-2)11(9)12(8)15/h3-11H,2,12H2,1H3;3-12H,2,13H2,1H3;4-7H,3H2,1-2H3;4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of ethyl 4-chloro-7-methylquinoline-3-carboxylate;ethyl 4-chloro-6-phenylmethoxyquinoline-3-carboxylate;ethyl 5-methoxy-4-oxo-1H-quinoline-3-carboxylate;ethyl 8-phenylmethoxyquinoline-3-carboxylate?
ethyl 4-chloro-7-methylquinoline-3-carboxylate;ethyl 4-chloro-6-phenylmethoxyquinoline-3-carboxylate;ethyl 5-methoxy-4-oxo-1H-quinoline-3-carboxylate;ethyl 8-phenylmethoxyquinoline-3-carboxylate has a molecular weight of 1146.09 g/mol, XLogP of 13.72, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-7-methylquinoline-3-carboxylate;ethyl 4-chloro-6-phenylmethoxyquinoline-3-carboxylate;ethyl 5-methoxy-4-oxo-1H-quinoline-3-carboxylate;ethyl 8-phenylmethoxyquinoline-3-carboxylate is sourced from PubChem (CID 158166346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).