ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate

C18H14BrClN2O2 — CID 58180803

IUPACethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccccc2)nc2ccc(Br)cc2c1Cl
InChIInChI=1S/C18H14BrClN2O2/c1-2-24-18(23)15-16(20)13-10-11(19)8-9-14(13)22-17(15)21-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,21,22)
InChIKeyWLVZQLVVWLXUTA-UHFFFAOYSA-N
MW405.68 g/mol
LogP5.57
Rot. Bonds4

About ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate

ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate (PubChem CID 58180803) has the molecular formula C18H14BrClN2O2 and a molecular weight of 405.68 g/mol. Its IUPAC name is ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate
PubChem CID58180803
Molecular FormulaC18H14BrClN2O2
Molecular Weight405.68 g/mol
Exact Mass403.99
IUPAC Nameethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccccc2)nc2ccc(Br)cc2c1Cl
InChIInChI=1S/C18H14BrClN2O2/c1-2-24-18(23)15-16(20)13-10-11(19)8-9-14(13)22-17(15)21-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,21,22)
InChIKeyWLVZQLVVWLXUTA-UHFFFAOYSA-N
XLogP5.57
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.68
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(benzylamino)-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate
CID 158248552
ethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate
CID 89416676
ethane;ethyl 2-amino-4-anilino-6-methylpyrimidine-5-carboxylate
CID 144539371
ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate
CID 21050828
ethyl 4-chloro-2-(cyclopentylamino)quinoline-3-carboxylate
CID 141107459
ethyl 6-(4-bromoanilino)-5-phenylpyridine-2-carboxylate
CID 14003687
diethyl 4-chloroquinoline-2,3-dicarboxylate
CID 169101735
ethyl 2-amino-4-chloroquinoline-3-carboxylate
CID 141107450
ethyl 6-bromo-4-(3-chloroanilino)quinoline-3-carboxylate
CID 23848765
ethyl 4-bromo-6-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate
CID 101042049
ethyl 6-bromo-4-oxo-3H-quinazoline-2-carboxylate
CID 135726667

Frequently Asked Questions

What is the IUPAC name of ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate?
The IUPAC name of ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate (CID 58180803) is ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate is CCOC(=O)c1c(Nc2ccccc2)nc2ccc(Br)cc2c1Cl.
What is the InChIKey of ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate?
The InChIKey is WLVZQLVVWLXUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClN2O2/c1-2-24-18(23)15-16(20)13-10-11(19)8-9-14(13)22-17(15)21-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,21,22).
What are the key properties of ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate?
ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate has a molecular weight of 405.68 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate is sourced from PubChem (CID 58180803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).