(E)-1-(4-bromophenyl)-3-quinolin-8-yloxyprop-2-en-1-one

C18H12BrNO2 — CID 27137129

IUPAC(E)-1-(4-bromophenyl)-3-quinolin-8-yloxyprop-2-en-1-one
SMILESO=C(/C=C/Oc1cccc2cccnc12)c1ccc(Br)cc1
InChIInChI=1S/C18H12BrNO2/c19-15-8-6-13(7-9-15)16(21)10-12-22-17-5-1-3-14-4-2-11-20-18(14)17/h1-12H/b12-10+
InChIKeyYUDSFJKPURVFQM-ZRDIBKRKSA-N
MW354.20 g/mol
LogP4.77
Rot. Bonds4

About (E)-1-(4-bromophenyl)-3-quinolin-8-yloxyprop-2-en-1-one

(E)-1-(4-bromophenyl)-3-quinolin-8-yloxyprop-2-en-1-one (PubChem CID 27137129) has the molecular formula C18H12BrNO2 and a molecular weight of 354.20 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-quinolin-8-yloxyprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-quinolin-8-yloxyprop-2-en-1-one
PubChem CID27137129
Molecular FormulaC18H12BrNO2
Molecular Weight354.20 g/mol
Exact Mass353.01
IUPAC Name(E)-1-(4-bromophenyl)-3-quinolin-8-yloxyprop-2-en-1-one
SMILESO=C(/C=C/Oc1cccc2cccnc12)c1ccc(Br)cc1
InChIInChI=1S/C18H12BrNO2/c19-15-8-6-13(7-9-15)16(21)10-12-22-17-5-1-3-14-4-2-11-20-18(14)17/h1-12H/b12-10+
InChIKeyYUDSFJKPURVFQM-ZRDIBKRKSA-N
XLogP4.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-quinolin-8-yloxyprop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-quinolin-8-yloxyprop-2-en-1-one (CID 27137129) is (E)-1-(4-bromophenyl)-3-quinolin-8-yloxyprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-quinolin-8-yloxyprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-quinolin-8-yloxyprop-2-en-1-one is O=C(/C=C/Oc1cccc2cccnc12)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-quinolin-8-yloxyprop-2-en-1-one?
The InChIKey is YUDSFJKPURVFQM-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H12BrNO2/c19-15-8-6-13(7-9-15)16(21)10-12-22-17-5-1-3-14-4-2-11-20-18(14)17/h1-12H/b12-10+.
What are the key properties of (E)-1-(4-bromophenyl)-3-quinolin-8-yloxyprop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-quinolin-8-yloxyprop-2-en-1-one has a molecular weight of 354.20 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-quinolin-8-yloxyprop-2-en-1-one is sourced from PubChem (CID 27137129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).