ethyl 6-bromo-4-(4-propan-2-yloxycarbonylanilino)quinoline-3-carboxylate

C22H21BrN2O4 — CID 23853008

IUPACethyl 6-bromo-4-(4-propan-2-yloxycarbonylanilino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Br)cc2c1Nc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C22H21BrN2O4/c1-4-28-22(27)18-12-24-19-10-7-15(23)11-17(19)20(18)25-16-8-5-14(6-9-16)21(26)29-13(2)3/h5-13H,4H2,1-3H3,(H,24,25)
InChIKeyDHWSCWXSXBHLLH-UHFFFAOYSA-N
MW457.32 g/mol
LogP5.48
Rot. Bonds6

About ethyl 6-bromo-4-(4-propan-2-yloxycarbonylanilino)quinoline-3-carboxylate

ethyl 6-bromo-4-(4-propan-2-yloxycarbonylanilino)quinoline-3-carboxylate (PubChem CID 23853008) has the molecular formula C22H21BrN2O4 and a molecular weight of 457.32 g/mol. Its IUPAC name is ethyl 6-bromo-4-(4-propan-2-yloxycarbonylanilino)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-(4-propan-2-yloxycarbonylanilino)quinoline-3-carboxylate
PubChem CID23853008
Molecular FormulaC22H21BrN2O4
Molecular Weight457.32 g/mol
Exact Mass456.07
IUPAC Nameethyl 6-bromo-4-(4-propan-2-yloxycarbonylanilino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Br)cc2c1Nc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C22H21BrN2O4/c1-4-28-22(27)18-12-24-19-10-7-15(23)11-17(19)20(18)25-16-8-5-14(6-9-16)21(26)29-13(2)3/h5-13H,4H2,1-3H3,(H,24,25)
InChIKeyDHWSCWXSXBHLLH-UHFFFAOYSA-N
XLogP5.48
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.32
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate
CID 1189464
ethyl 6-bromo-4-[4-(2-methylpropoxy)anilino]quinoline-3-carboxylate
CID 23994873
ethyl 6-bromo-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate
CID 992369
ethyl 4-(4-methoxycarbonylanilino)-6-methylquinoline-3-carboxylate
CID 1180834
ethyl 6-bromo-4-(3-chloroanilino)quinoline-3-carboxylate
CID 23848765
diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate
CID 23936289
3-O-ethyl 6-O-propan-2-yl 4-(2,3-dimethylanilino)quinoline-3,6-dicarboxylate
CID 17016475
ethyl 6-ethoxy-4-(4-propan-2-ylanilino)quinoline-3-carboxylate
CID 22333888
diethyl 4-(4-propoxyanilino)quinoline-3,6-dicarboxylate
CID 23794912
ethyl 4-(4-aminoanilino)-6-chloroquinoline-3-carboxylate
CID 66715427
diethyl 4-(3,5-dichloroanilino)quinoline-3,6-dicarboxylate
CID 23878770
diethyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate
CID 1190175

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-(4-propan-2-yloxycarbonylanilino)quinoline-3-carboxylate?
The IUPAC name of ethyl 6-bromo-4-(4-propan-2-yloxycarbonylanilino)quinoline-3-carboxylate (CID 23853008) is ethyl 6-bromo-4-(4-propan-2-yloxycarbonylanilino)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-(4-propan-2-yloxycarbonylanilino)quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-(4-propan-2-yloxycarbonylanilino)quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1ccc(C(=O)OC(C)C)cc1.
What is the InChIKey of ethyl 6-bromo-4-(4-propan-2-yloxycarbonylanilino)quinoline-3-carboxylate?
The InChIKey is DHWSCWXSXBHLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O4/c1-4-28-22(27)18-12-24-19-10-7-15(23)11-17(19)20(18)25-16-8-5-14(6-9-16)21(26)29-13(2)3/h5-13H,4H2,1-3H3,(H,24,25).
What are the key properties of ethyl 6-bromo-4-(4-propan-2-yloxycarbonylanilino)quinoline-3-carboxylate?
ethyl 6-bromo-4-(4-propan-2-yloxycarbonylanilino)quinoline-3-carboxylate has a molecular weight of 457.32 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-(4-propan-2-yloxycarbonylanilino)quinoline-3-carboxylate is sourced from PubChem (CID 23853008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).