ethyl 1-(3-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate

C18H18BrNO3 — CID 86734723

IUPACethyl 1-(3-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=CN(c2cccc(Br)c2)C2=C(C1)C(=O)CCC2
InChIInChI=1S/C18H18BrNO3/c1-2-23-18(22)12-9-15-16(7-4-8-17(15)21)20(11-12)14-6-3-5-13(19)10-14/h3,5-6,10-11H,2,4,7-9H2,1H3
InChIKeyXTZSSRDWNDBTDB-UHFFFAOYSA-N
MW376.25 g/mol
LogP4.11
Rot. Bonds3

About ethyl 1-(3-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate

ethyl 1-(3-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 86734723) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is ethyl 1-(3-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID86734723
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Nameethyl 1-(3-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=CN(c2cccc(Br)c2)C2=C(C1)C(=O)CCC2
InChIInChI=1S/C18H18BrNO3/c1-2-23-18(22)12-9-15-16(7-4-8-17(15)21)20(11-12)14-6-3-5-13(19)10-14/h3,5-6,10-11H,2,4,7-9H2,1H3
InChIKeyXTZSSRDWNDBTDB-UHFFFAOYSA-N
XLogP4.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 1-(3-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate (CID 86734723) is ethyl 1-(3-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(3-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=CN(c2cccc(Br)c2)C2=C(C1)C(=O)CCC2.
What is the InChIKey of ethyl 1-(3-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is XTZSSRDWNDBTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3/c1-2-23-18(22)12-9-15-16(7-4-8-17(15)21)20(11-12)14-6-3-5-13(19)10-14/h3,5-6,10-11H,2,4,7-9H2,1H3.
What are the key properties of ethyl 1-(3-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate?
ethyl 1-(3-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 376.25 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 86734723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).