ethyl 1-(4-bromophenyl)-5,7-dichloro-3,4-dihydro-2H-quinoline-2-carboxylate

C18H16BrCl2NO2 — CID 91608580

IUPACethyl 1-(4-bromophenyl)-5,7-dichloro-3,4-dihydro-2H-quinoline-2-carboxylate
SMILESCCOC(=O)C1CCc2c(Cl)cc(Cl)cc2N1c1ccc(Br)cc1
InChIInChI=1S/C18H16BrCl2NO2/c1-2-24-18(23)16-8-7-14-15(21)9-12(20)10-17(14)22(16)13-5-3-11(19)4-6-13/h3-6,9-10,16H,2,7-8H2,1H3
InChIKeyVBTZKIPXLUOXKF-UHFFFAOYSA-N
MW429.14 g/mol
LogP5.77
Rot. Bonds3

About ethyl 1-(4-bromophenyl)-5,7-dichloro-3,4-dihydro-2H-quinoline-2-carboxylate

ethyl 1-(4-bromophenyl)-5,7-dichloro-3,4-dihydro-2H-quinoline-2-carboxylate (PubChem CID 91608580) has the molecular formula C18H16BrCl2NO2 and a molecular weight of 429.14 g/mol. Its IUPAC name is ethyl 1-(4-bromophenyl)-5,7-dichloro-3,4-dihydro-2H-quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromophenyl)-5,7-dichloro-3,4-dihydro-2H-quinoline-2-carboxylate
PubChem CID91608580
Molecular FormulaC18H16BrCl2NO2
Molecular Weight429.14 g/mol
Exact Mass426.97
IUPAC Nameethyl 1-(4-bromophenyl)-5,7-dichloro-3,4-dihydro-2H-quinoline-2-carboxylate
SMILESCCOC(=O)C1CCc2c(Cl)cc(Cl)cc2N1c1ccc(Br)cc1
InChIInChI=1S/C18H16BrCl2NO2/c1-2-24-18(23)16-8-7-14-15(21)9-12(20)10-17(14)22(16)13-5-3-11(19)4-6-13/h3-6,9-10,16H,2,7-8H2,1H3
InChIKeyVBTZKIPXLUOXKF-UHFFFAOYSA-N
XLogP5.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.14
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromophenyl)-5,7-dichloro-3,4-dihydro-2H-quinoline-2-carboxylate?
The IUPAC name of ethyl 1-(4-bromophenyl)-5,7-dichloro-3,4-dihydro-2H-quinoline-2-carboxylate (CID 91608580) is ethyl 1-(4-bromophenyl)-5,7-dichloro-3,4-dihydro-2H-quinoline-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromophenyl)-5,7-dichloro-3,4-dihydro-2H-quinoline-2-carboxylate?
The canonical SMILES for ethyl 1-(4-bromophenyl)-5,7-dichloro-3,4-dihydro-2H-quinoline-2-carboxylate is CCOC(=O)C1CCc2c(Cl)cc(Cl)cc2N1c1ccc(Br)cc1.
What is the InChIKey of ethyl 1-(4-bromophenyl)-5,7-dichloro-3,4-dihydro-2H-quinoline-2-carboxylate?
The InChIKey is VBTZKIPXLUOXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrCl2NO2/c1-2-24-18(23)16-8-7-14-15(21)9-12(20)10-17(14)22(16)13-5-3-11(19)4-6-13/h3-6,9-10,16H,2,7-8H2,1H3.
What are the key properties of ethyl 1-(4-bromophenyl)-5,7-dichloro-3,4-dihydro-2H-quinoline-2-carboxylate?
ethyl 1-(4-bromophenyl)-5,7-dichloro-3,4-dihydro-2H-quinoline-2-carboxylate has a molecular weight of 429.14 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromophenyl)-5,7-dichloro-3,4-dihydro-2H-quinoline-2-carboxylate is sourced from PubChem (CID 91608580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).