(E)-1-(4-bromophenyl)-3-(2-chloroquinolin-3-yl)prop-2-en-1-one

C18H11BrClNO — CID 40531763

IUPAC(E)-1-(4-bromophenyl)-3-(2-chloroquinolin-3-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc2ccccc2nc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C18H11BrClNO/c19-15-8-5-12(6-9-15)17(22)10-7-14-11-13-3-1-2-4-16(13)21-18(14)20/h1-11H/b10-7+
InChIKeyNLWSEBZEXGMGHF-JXMROGBWSA-N
MW372.65 g/mol
LogP5.55
Rot. Bonds3

About (E)-1-(4-bromophenyl)-3-(2-chloroquinolin-3-yl)prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-(2-chloroquinolin-3-yl)prop-2-en-1-one (PubChem CID 40531763) has the molecular formula C18H11BrClNO and a molecular weight of 372.65 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(2-chloroquinolin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(2-chloroquinolin-3-yl)prop-2-en-1-one
PubChem CID40531763
Molecular FormulaC18H11BrClNO
Molecular Weight372.65 g/mol
Exact Mass370.97
IUPAC Name(E)-1-(4-bromophenyl)-3-(2-chloroquinolin-3-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc2ccccc2nc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C18H11BrClNO/c19-15-8-5-12(6-9-15)17(22)10-7-14-11-13-3-1-2-4-16(13)21-18(14)20/h1-11H/b10-7+
InChIKeyNLWSEBZEXGMGHF-JXMROGBWSA-N
XLogP5.55
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.65
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-(2-chloroquinolin-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(2-chloroquinolin-3-yl)prop-2-en-1-one (CID 40531763) is (E)-1-(4-bromophenyl)-3-(2-chloroquinolin-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(2-chloroquinolin-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(2-chloroquinolin-3-yl)prop-2-en-1-one is O=C(/C=C/c1cc2ccccc2nc1Cl)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(2-chloroquinolin-3-yl)prop-2-en-1-one?
The InChIKey is NLWSEBZEXGMGHF-JXMROGBWSA-N. The full InChI is InChI=1S/C18H11BrClNO/c19-15-8-5-12(6-9-15)17(22)10-7-14-11-13-3-1-2-4-16(13)21-18(14)20/h1-11H/b10-7+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(2-chloroquinolin-3-yl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(2-chloroquinolin-3-yl)prop-2-en-1-one has a molecular weight of 372.65 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-(2-chloroquinolin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 40531763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).