ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate

C20H17BrN2O3 — CID 1189464

IUPACethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Br)cc2c1Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C20H17BrN2O3/c1-3-26-20(25)17-11-22-18-9-6-14(21)10-16(18)19(17)23-15-7-4-13(5-8-15)12(2)24/h4-11H,3H2,1-2H3,(H,22,23)
InChIKeyLAJUNVAOYANIRM-UHFFFAOYSA-N
MW413.27 g/mol
LogP5.12
Rot. Bonds5

About ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate

ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate (PubChem CID 1189464) has the molecular formula C20H17BrN2O3 and a molecular weight of 413.27 g/mol. Its IUPAC name is ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate
PubChem CID1189464
Molecular FormulaC20H17BrN2O3
Molecular Weight413.27 g/mol
Exact Mass412.04
IUPAC Nameethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Br)cc2c1Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C20H17BrN2O3/c1-3-26-20(25)17-11-22-18-9-6-14(21)10-16(18)19(17)23-15-7-4-13(5-8-15)12(2)24/h4-11H,3H2,1-2H3,(H,22,23)
InChIKeyLAJUNVAOYANIRM-UHFFFAOYSA-N
XLogP5.12
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.27
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-bromo-4-(4-propan-2-yloxycarbonylanilino)quinoline-3-carboxylate
CID 23853008
ethyl 6-bromo-4-[4-(2-methylpropoxy)anilino]quinoline-3-carboxylate
CID 23994873
ethyl 6-bromo-4-(3-chloroanilino)quinoline-3-carboxylate
CID 23848765
diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate
CID 23936289
ethyl 4-(4-methoxycarbonylanilino)-6-methylquinoline-3-carboxylate
CID 1180834
diethyl 4-(4-propoxyanilino)quinoline-3,6-dicarboxylate
CID 23794912
ethyl 6-bromo-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate
CID 992369
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
ethyl 6-bromo-4-[(3-hydroxycyclobutyl)amino]quinoline-3-carboxylate
CID 118503001
4-(4-acetylanilino)-3-ethoxycarbonylquinoline-8-carboxylic acid
CID 1179442

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate (CID 1189464) is ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1ccc(C(C)=O)cc1.
What is the InChIKey of ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate?
The InChIKey is LAJUNVAOYANIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O3/c1-3-26-20(25)17-11-22-18-9-6-14(21)10-16(18)19(17)23-15-7-4-13(5-8-15)12(2)24/h4-11H,3H2,1-2H3,(H,22,23).
What are the key properties of ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate?
ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate has a molecular weight of 413.27 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate is sourced from PubChem (CID 1189464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).