ethyl 6-bromo-4-[4-(2-methylpropoxy)anilino]quinoline-3-carboxylate

C22H23BrN2O3 — CID 23994873

IUPACethyl 6-bromo-4-[4-(2-methylpropoxy)anilino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Br)cc2c1Nc1ccc(OCC(C)C)cc1
InChIInChI=1S/C22H23BrN2O3/c1-4-27-22(26)19-12-24-20-10-5-15(23)11-18(20)21(19)25-16-6-8-17(9-7-16)28-13-14(2)3/h5-12,14H,4,13H2,1-3H3,(H,24,25)
InChIKeyKIDUHIHTBXLIRP-UHFFFAOYSA-N
MW443.34 g/mol
LogP5.95
Rot. Bonds7

About ethyl 6-bromo-4-[4-(2-methylpropoxy)anilino]quinoline-3-carboxylate

ethyl 6-bromo-4-[4-(2-methylpropoxy)anilino]quinoline-3-carboxylate (PubChem CID 23994873) has the molecular formula C22H23BrN2O3 and a molecular weight of 443.34 g/mol. Its IUPAC name is ethyl 6-bromo-4-[4-(2-methylpropoxy)anilino]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-[4-(2-methylpropoxy)anilino]quinoline-3-carboxylate
PubChem CID23994873
Molecular FormulaC22H23BrN2O3
Molecular Weight443.34 g/mol
Exact Mass442.09
IUPAC Nameethyl 6-bromo-4-[4-(2-methylpropoxy)anilino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Br)cc2c1Nc1ccc(OCC(C)C)cc1
InChIInChI=1S/C22H23BrN2O3/c1-4-27-22(26)19-12-24-20-10-5-15(23)11-18(20)21(19)25-16-6-8-17(9-7-16)28-13-14(2)3/h5-12,14H,4,13H2,1-3H3,(H,24,25)
InChIKeyKIDUHIHTBXLIRP-UHFFFAOYSA-N
XLogP5.95
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.34
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-(2-methylpropoxy)anilino]quinoline-3-carboxylate
CID 23731775
ethyl 6-bromo-4-(4-propan-2-yloxycarbonylanilino)quinoline-3-carboxylate
CID 23853008
ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate
CID 1189464
ethyl 6-ethoxy-4-(4-propan-2-ylanilino)quinoline-3-carboxylate
CID 22333888
ethyl 6-bromo-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate
CID 992369
ethyl 6-bromo-4-(3-chloroanilino)quinoline-3-carboxylate
CID 23848765
diethyl 4-(4-propoxyanilino)quinoline-3,6-dicarboxylate
CID 23794912
ethyl 4-(3-bromo-4-methylanilino)-6-methoxyquinoline-3-carboxylate
CID 23903151
diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate
CID 23936289
ethyl 4-(4-methoxycarbonylanilino)-6-methylquinoline-3-carboxylate
CID 1180834
ethyl 4-(4-aminoanilino)-6-chloroquinoline-3-carboxylate
CID 66715427
ethyl 6-bromo-4-[(3-hydroxycyclobutyl)amino]quinoline-3-carboxylate
CID 118503001

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-[4-(2-methylpropoxy)anilino]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-bromo-4-[4-(2-methylpropoxy)anilino]quinoline-3-carboxylate (CID 23994873) is ethyl 6-bromo-4-[4-(2-methylpropoxy)anilino]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-[4-(2-methylpropoxy)anilino]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-[4-(2-methylpropoxy)anilino]quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1ccc(OCC(C)C)cc1.
What is the InChIKey of ethyl 6-bromo-4-[4-(2-methylpropoxy)anilino]quinoline-3-carboxylate?
The InChIKey is KIDUHIHTBXLIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O3/c1-4-27-22(26)19-12-24-20-10-5-15(23)11-18(20)21(19)25-16-6-8-17(9-7-16)28-13-14(2)3/h5-12,14H,4,13H2,1-3H3,(H,24,25).
What are the key properties of ethyl 6-bromo-4-[4-(2-methylpropoxy)anilino]quinoline-3-carboxylate?
ethyl 6-bromo-4-[4-(2-methylpropoxy)anilino]quinoline-3-carboxylate has a molecular weight of 443.34 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-[4-(2-methylpropoxy)anilino]quinoline-3-carboxylate is sourced from PubChem (CID 23994873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).