ethyl 3-benzyl-2,4-dichloroquinoline-6-carboxylate

C19H15Cl2NO2 — CID 90101722

IUPACethyl 3-benzyl-2,4-dichloroquinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(Cl)c(Cc3ccccc3)c(Cl)c2c1
InChIInChI=1S/C19H15Cl2NO2/c1-2-24-19(23)13-8-9-16-14(11-13)17(20)15(18(21)22-16)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3
InChIKeyLTTFRKYGDLOLQF-UHFFFAOYSA-N
MW360.24 g/mol
LogP5.31
Rot. Bonds4

About ethyl 3-benzyl-2,4-dichloroquinoline-6-carboxylate

ethyl 3-benzyl-2,4-dichloroquinoline-6-carboxylate (PubChem CID 90101722) has the molecular formula C19H15Cl2NO2 and a molecular weight of 360.24 g/mol. Its IUPAC name is ethyl 3-benzyl-2,4-dichloroquinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-2,4-dichloroquinoline-6-carboxylate
PubChem CID90101722
Molecular FormulaC19H15Cl2NO2
Molecular Weight360.24 g/mol
Exact Mass359.05
IUPAC Nameethyl 3-benzyl-2,4-dichloroquinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(Cl)c(Cc3ccccc3)c(Cl)c2c1
InChIInChI=1S/C19H15Cl2NO2/c1-2-24-19(23)13-8-9-16-14(11-13)17(20)15(18(21)22-16)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3
InChIKeyLTTFRKYGDLOLQF-UHFFFAOYSA-N
XLogP5.31
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.24
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 3-benzyl-2,4-dichloroquinoline-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-chloro-3-[(Z)-3-chlorobut-2-enyl]-2-methylquinoline-6-carboxylate
CID 826095
ethyl 3-benzyl-4-methylbenzoate
CID 86240773
ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate
CID 18681119
ethyl 2-benzyl-3-[(2-chlorophenyl)methyl]benzimidazole-5-carboxylate
CID 18680791
ethyl 4-(4-chloroanilino)-2-methylquinoline-6-carboxylate;hydrochloride
CID 2919127
ethyl 6-benzyl-5-chloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 54768557
ethyl 2-chloro-3H-benzimidazole-5-carboxylate
CID 24799637
ethyl 1,4-dichloroisoquinoline-7-carboxylate
CID 18698389
ethyl 4-ethoxy-2-phenylquinoline-6-carboxylate
CID 22425101
ethyl 4-[(3-chlorophenyl)methyl]-2-methylquinoline-3-carboxylate
CID 45142175
ethyl 2-benzyl-3-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxylate
CID 18315443
ethyl 4-methoxy-2-methylquinoline-6-carboxylate
CID 23877743

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-2,4-dichloroquinoline-6-carboxylate?
The IUPAC name of ethyl 3-benzyl-2,4-dichloroquinoline-6-carboxylate (CID 90101722) is ethyl 3-benzyl-2,4-dichloroquinoline-6-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-2,4-dichloroquinoline-6-carboxylate?
The canonical SMILES for ethyl 3-benzyl-2,4-dichloroquinoline-6-carboxylate is CCOC(=O)c1ccc2nc(Cl)c(Cc3ccccc3)c(Cl)c2c1.
What is the InChIKey of ethyl 3-benzyl-2,4-dichloroquinoline-6-carboxylate?
The InChIKey is LTTFRKYGDLOLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2NO2/c1-2-24-19(23)13-8-9-16-14(11-13)17(20)15(18(21)22-16)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3.
What are the key properties of ethyl 3-benzyl-2,4-dichloroquinoline-6-carboxylate?
ethyl 3-benzyl-2,4-dichloroquinoline-6-carboxylate has a molecular weight of 360.24 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-2,4-dichloroquinoline-6-carboxylate is sourced from PubChem (CID 90101722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).