(2,3-dichlorophenyl) 2-methylquinoline-4-carboxylate

C17H11Cl2NO2 — CID 3940930

IUPAC(2,3-dichlorophenyl) 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)Oc2cccc(Cl)c2Cl)c2ccccc2n1
InChIInChI=1S/C17H11Cl2NO2/c1-10-9-12(11-5-2-3-7-14(11)20-10)17(21)22-15-8-4-6-13(18)16(15)19/h2-9H,1H3
InChIKeyDBDLHKPQBYGJNI-UHFFFAOYSA-N
MW332.19 g/mol
LogP5.07
Rot. Bonds2

About (2,3-dichlorophenyl) 2-methylquinoline-4-carboxylate

(2,3-dichlorophenyl) 2-methylquinoline-4-carboxylate (PubChem CID 3940930) has the molecular formula C17H11Cl2NO2 and a molecular weight of 332.19 g/mol. Its IUPAC name is (2,3-dichlorophenyl) 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name(2,3-dichlorophenyl) 2-methylquinoline-4-carboxylate
PubChem CID3940930
Molecular FormulaC17H11Cl2NO2
Molecular Weight332.19 g/mol
Exact Mass331.02
IUPAC Name(2,3-dichlorophenyl) 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)Oc2cccc(Cl)c2Cl)c2ccccc2n1
InChIInChI=1S/C17H11Cl2NO2/c1-10-9-12(11-5-2-3-7-14(11)20-10)17(21)22-15-8-4-6-13(18)16(15)19/h2-9H,1H3
InChIKeyDBDLHKPQBYGJNI-UHFFFAOYSA-N
XLogP5.07
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.19
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dichlorophenyl) 2-(4-bromophenyl)quinoline-4-carboxylate
CID 3271979
(2,6-dichlorophenyl)methyl 2-methylquinoline-4-carboxylate
CID 2432200
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 2511216
(2,3-dichlorophenyl) 2,3-dichlorobenzoate
CID 68641846
(3-cyanophenyl) 2-methylquinoline-4-carboxylate
CID 18080090
N-(2-chlorophenyl)-2-methylquinoline-4-carboxamide
CID 856039
benzyl 2-methylquinoline-4-carboxylate
CID 804130
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 6914942
[2-(4-chlorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 882322
(2,3-dichlorophenyl) 2-fluorobenzoate
CID 91711756
1-(2-methylquinolin-4-yl)prop-2-yn-1-one
CID 105108238
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7648331

Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl) 2-methylquinoline-4-carboxylate?
The IUPAC name of (2,3-dichlorophenyl) 2-methylquinoline-4-carboxylate (CID 3940930) is (2,3-dichlorophenyl) 2-methylquinoline-4-carboxylate.
What is the SMILES notation for (2,3-dichlorophenyl) 2-methylquinoline-4-carboxylate?
The canonical SMILES for (2,3-dichlorophenyl) 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)Oc2cccc(Cl)c2Cl)c2ccccc2n1.
What is the InChIKey of (2,3-dichlorophenyl) 2-methylquinoline-4-carboxylate?
The InChIKey is DBDLHKPQBYGJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NO2/c1-10-9-12(11-5-2-3-7-14(11)20-10)17(21)22-15-8-4-6-13(18)16(15)19/h2-9H,1H3.
What are the key properties of (2,3-dichlorophenyl) 2-methylquinoline-4-carboxylate?
(2,3-dichlorophenyl) 2-methylquinoline-4-carboxylate has a molecular weight of 332.19 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl) 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 3940930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).