2-O-ethyl 3-O,4-O-dimethyl 6-chloroquinoline-2,3,4-tricarboxylate

C16H14ClNO6 — CID 175839790

IUPAC2-O-ethyl 3-O,4-O-dimethyl 6-chloroquinoline-2,3,4-tricarboxylate
SMILESCCOC(=O)c1nc2ccc(Cl)cc2c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C16H14ClNO6/c1-4-24-16(21)13-12(15(20)23-3)11(14(19)22-2)9-7-8(17)5-6-10(9)18-13/h5-7H,4H2,1-3H3
InChIKeyQVQCHSRIPPTQEL-UHFFFAOYSA-N
MW351.74 g/mol
LogP2.64
Rot. Bonds4

About 2-O-ethyl 3-O,4-O-dimethyl 6-chloroquinoline-2,3,4-tricarboxylate

2-O-ethyl 3-O,4-O-dimethyl 6-chloroquinoline-2,3,4-tricarboxylate (PubChem CID 175839790) has the molecular formula C16H14ClNO6 and a molecular weight of 351.74 g/mol. Its IUPAC name is 2-O-ethyl 3-O,4-O-dimethyl 6-chloroquinoline-2,3,4-tricarboxylate.

Molecular Properties

Compound Name2-O-ethyl 3-O,4-O-dimethyl 6-chloroquinoline-2,3,4-tricarboxylate
PubChem CID175839790
Molecular FormulaC16H14ClNO6
Molecular Weight351.74 g/mol
Exact Mass351.05
IUPAC Name2-O-ethyl 3-O,4-O-dimethyl 6-chloroquinoline-2,3,4-tricarboxylate
SMILESCCOC(=O)c1nc2ccc(Cl)cc2c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C16H14ClNO6/c1-4-24-16(21)13-12(15(20)23-3)11(14(19)22-2)9-7-8(17)5-6-10(9)18-13/h5-7H,4H2,1-3H3
InChIKeyQVQCHSRIPPTQEL-UHFFFAOYSA-N
XLogP2.64
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.74
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-O,3-O-diethyl 4-O-methyl 6-nitroquinoline-2,3,4-tricarboxylate
CID 164677009
diethyl 4-chloroquinoline-2,3-dicarboxylate
CID 169101735
ethyl 4,6-dichloro-2-methylsulfanylquinoline-3-carboxylate
CID 2736409
ethyl 6-chloro-3-fluoroquinoline-4-carboxylate
CID 164533136
ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
CID 629761
methyl 6-chloro-2-ethyl-4-phenylquinoline-3-carboxylate
CID 139242418
ethyl 6-chloro-4-phenylquinoline-2-carboxylate
CID 53355070
methyl 4,6-dichloroquinazoline-2-carboxylate
CID 131622673
ethyl 2-[(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)amino]benzoate
CID 108786420
ethyl 6-chloro-4-(3-chloroanilino)quinoline-2-carboxylate
CID 46507263
ethyl 6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazoline-2-carboxylate
CID 18796701
ethyl 6-chloro-4-(3,4-difluoroanilino)quinoline-2-carboxylate
CID 22425307

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 3-O,4-O-dimethyl 6-chloroquinoline-2,3,4-tricarboxylate?
The IUPAC name of 2-O-ethyl 3-O,4-O-dimethyl 6-chloroquinoline-2,3,4-tricarboxylate (CID 175839790) is 2-O-ethyl 3-O,4-O-dimethyl 6-chloroquinoline-2,3,4-tricarboxylate.
What is the SMILES notation for 2-O-ethyl 3-O,4-O-dimethyl 6-chloroquinoline-2,3,4-tricarboxylate?
The canonical SMILES for 2-O-ethyl 3-O,4-O-dimethyl 6-chloroquinoline-2,3,4-tricarboxylate is CCOC(=O)c1nc2ccc(Cl)cc2c(C(=O)OC)c1C(=O)OC.
What is the InChIKey of 2-O-ethyl 3-O,4-O-dimethyl 6-chloroquinoline-2,3,4-tricarboxylate?
The InChIKey is QVQCHSRIPPTQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO6/c1-4-24-16(21)13-12(15(20)23-3)11(14(19)22-2)9-7-8(17)5-6-10(9)18-13/h5-7H,4H2,1-3H3.
What are the key properties of 2-O-ethyl 3-O,4-O-dimethyl 6-chloroquinoline-2,3,4-tricarboxylate?
2-O-ethyl 3-O,4-O-dimethyl 6-chloroquinoline-2,3,4-tricarboxylate has a molecular weight of 351.74 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 3-O,4-O-dimethyl 6-chloroquinoline-2,3,4-tricarboxylate is sourced from PubChem (CID 175839790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).