[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate

C19H14BrClN2O3 — CID 55730259

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3nc(Cl)ccc3c2)c(Br)c1
InChIInChI=1S/C19H14BrClN2O3/c1-11-2-5-16(14(20)8-11)23-18(24)10-26-19(25)13-3-6-15-12(9-13)4-7-17(21)22-15/h2-9H,10H2,1H3,(H,23,24)
InChIKeyRBGTVTGRKHCAAL-UHFFFAOYSA-N
MW433.69 g/mol
LogP4.75
Rot. Bonds4

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate (PubChem CID 55730259) has the molecular formula C19H14BrClN2O3 and a molecular weight of 433.69 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
PubChem CID55730259
Molecular FormulaC19H14BrClN2O3
Molecular Weight433.69 g/mol
Exact Mass431.99
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3nc(Cl)ccc3c2)c(Br)c1
InChIInChI=1S/C19H14BrClN2O3/c1-11-2-5-16(14(20)8-11)23-18(24)10-26-19(25)13-3-6-15-12(9-13)4-7-17(21)22-15/h2-9H,10H2,1H3,(H,23,24)
InChIKeyRBGTVTGRKHCAAL-UHFFFAOYSA-N
XLogP4.75
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.69
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55998914
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239682
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556975
[2-(4-ethylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730169
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate
CID 41423703
[2-oxo-2-(2-phenylanilino)ethyl] 2-chloroquinoline-6-carboxylate
CID 55730349
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2350848
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 46609022
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988295
[2-(dicyclopropylmethylamino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55998119
[2-(2,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980751
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535996

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate (CID 55730259) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate is Cc1ccc(NC(=O)COC(=O)c2ccc3nc(Cl)ccc3c2)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
The InChIKey is RBGTVTGRKHCAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClN2O3/c1-11-2-5-16(14(20)8-11)23-18(24)10-26-19(25)13-3-6-15-12(9-13)4-7-17(21)22-15/h2-9H,10H2,1H3,(H,23,24).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate has a molecular weight of 433.69 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate is sourced from PubChem (CID 55730259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).