ethyl 2-(benzylamino)-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate

C31H24Br2Cl3N3O4 — CID 158248552

IUPACethyl 2-(benzylamino)-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate
SMILESCCOC(=O)c1c(Cl)nc2ccc(Br)cc2c1Cl.CCOC(=O)c1c(NCc2ccccc2)nc2ccc(Br)cc2c1Cl
InChIInChI=1S/C19H16BrClN2O2.C12H8BrCl2NO2/c1-2-25-19(24)16-17(21)14-10-13(20)8-9-15(14)23-18(16)22-11-12-6-4-3-5-7-12;1-2-18-12(17)9-10(14)7-5-6(13)3-4-8(7)16-11(9)15/h3-10H,2,11H2,1H3,(H,22,23);3-5H,2H2,1H3
InChIKeyGGKUZMNLPRQGGY-UHFFFAOYSA-N
MW768.72 g/mol
LogP9.92
Rot. Bonds7

About ethyl 2-(benzylamino)-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate

ethyl 2-(benzylamino)-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate (PubChem CID 158248552) has the molecular formula C31H24Br2Cl3N3O4 and a molecular weight of 768.72 g/mol. Its IUPAC name is ethyl 2-(benzylamino)-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzylamino)-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate
PubChem CID158248552
Molecular FormulaC31H24Br2Cl3N3O4
Molecular Weight768.72 g/mol
Exact Mass764.92
IUPAC Nameethyl 2-(benzylamino)-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate
SMILESCCOC(=O)c1c(Cl)nc2ccc(Br)cc2c1Cl.CCOC(=O)c1c(NCc2ccccc2)nc2ccc(Br)cc2c1Cl
InChIInChI=1S/C19H16BrClN2O2.C12H8BrCl2NO2/c1-2-25-19(24)16-17(21)14-10-13(20)8-9-15(14)23-18(16)22-11-12-6-4-3-5-7-12;1-2-18-12(17)9-10(14)7-5-6(13)3-4-8(7)16-11(9)15/h3-10H,2,11H2,1H3,(H,22,23);3-5H,2H2,1H3
InChIKeyGGKUZMNLPRQGGY-UHFFFAOYSA-N
XLogP9.92
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.72
LogP ≤ 59.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-(benzylamino)-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate
CID 161068399
ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate
CID 58180803
ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate
CID 21050828
diethyl 3,6-bis(benzylamino)pyrazine-2,5-dicarboxylate
CID 15404215
ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate
CID 852511
2-bromo-6-chlorophenanthridine;2-bromo-N-[(4-methoxyphenyl)methyl]phenanthridin-6-amine;(4-methoxyphenyl)methanamine
CID 161460364
ethyl 3-benzyl-2,4-dichloroquinoline-6-carboxylate
CID 90101722
ethyl 4-(benzylamino)-6-bromoquinolin-1-ium-3-carboxylate
CID 6973230
6-bromo-2-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carboxylic acid
CID 18518416
ethyl 4-chloro-2-(cyclopentylamino)quinoline-3-carboxylate
CID 141107459
diethyl 4-chloroquinoline-2,3-dicarboxylate
CID 169101735
ethyl 2-amino-4-chloroquinoline-3-carboxylate
CID 141107450

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylamino)-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(benzylamino)-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate (CID 158248552) is ethyl 2-(benzylamino)-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(benzylamino)-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(benzylamino)-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate is CCOC(=O)c1c(Cl)nc2ccc(Br)cc2c1Cl.CCOC(=O)c1c(NCc2ccccc2)nc2ccc(Br)cc2c1Cl.
What is the InChIKey of ethyl 2-(benzylamino)-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate?
The InChIKey is GGKUZMNLPRQGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN2O2.C12H8BrCl2NO2/c1-2-25-19(24)16-17(21)14-10-13(20)8-9-15(14)23-18(16)22-11-12-6-4-3-5-7-12;1-2-18-12(17)9-10(14)7-5-6(13)3-4-8(7)16-11(9)15/h3-10H,2,11H2,1H3,(H,22,23);3-5H,2H2,1H3.
What are the key properties of ethyl 2-(benzylamino)-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate?
ethyl 2-(benzylamino)-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate has a molecular weight of 768.72 g/mol, XLogP of 9.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylamino)-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate is sourced from PubChem (CID 158248552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).