(2S)-1-acetyl-2-(4-bromophenyl)-2,3-dihydroquinolin-4-one

C17H14BrNO2 — CID 46211732

IUPAC(2S)-1-acetyl-2-(4-bromophenyl)-2,3-dihydroquinolin-4-one
SMILESCC(=O)N1c2ccccc2C(=O)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO2/c1-11(20)19-15-5-3-2-4-14(15)17(21)10-16(19)12-6-8-13(18)9-7-12/h2-9,16H,10H2,1H3/t16-/m0/s1
InChIKeyFQOPYRBHBLAANL-INIZCTEOSA-N
MW344.21 g/mol
LogP4.13
Rot. Bonds1

About (2S)-1-acetyl-2-(4-bromophenyl)-2,3-dihydroquinolin-4-one

(2S)-1-acetyl-2-(4-bromophenyl)-2,3-dihydroquinolin-4-one (PubChem CID 46211732) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is (2S)-1-acetyl-2-(4-bromophenyl)-2,3-dihydroquinolin-4-one.

Molecular Properties

Compound Name(2S)-1-acetyl-2-(4-bromophenyl)-2,3-dihydroquinolin-4-one
PubChem CID46211732
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name(2S)-1-acetyl-2-(4-bromophenyl)-2,3-dihydroquinolin-4-one
SMILESCC(=O)N1c2ccccc2C(=O)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO2/c1-11(20)19-15-5-3-2-4-14(15)17(21)10-16(19)12-6-8-13(18)9-7-12/h2-9,16H,10H2,1H3/t16-/m0/s1
InChIKeyFQOPYRBHBLAANL-INIZCTEOSA-N
XLogP4.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-2-(4-bromophenyl)-2,3-dihydroquinolin-4-one?
The IUPAC name of (2S)-1-acetyl-2-(4-bromophenyl)-2,3-dihydroquinolin-4-one (CID 46211732) is (2S)-1-acetyl-2-(4-bromophenyl)-2,3-dihydroquinolin-4-one.
What is the SMILES notation for (2S)-1-acetyl-2-(4-bromophenyl)-2,3-dihydroquinolin-4-one?
The canonical SMILES for (2S)-1-acetyl-2-(4-bromophenyl)-2,3-dihydroquinolin-4-one is CC(=O)N1c2ccccc2C(=O)C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (2S)-1-acetyl-2-(4-bromophenyl)-2,3-dihydroquinolin-4-one?
The InChIKey is FQOPYRBHBLAANL-INIZCTEOSA-N. The full InChI is InChI=1S/C17H14BrNO2/c1-11(20)19-15-5-3-2-4-14(15)17(21)10-16(19)12-6-8-13(18)9-7-12/h2-9,16H,10H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-1-acetyl-2-(4-bromophenyl)-2,3-dihydroquinolin-4-one?
(2S)-1-acetyl-2-(4-bromophenyl)-2,3-dihydroquinolin-4-one has a molecular weight of 344.21 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-2-(4-bromophenyl)-2,3-dihydroquinolin-4-one is sourced from PubChem (CID 46211732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).