3-benzoyl-4-(4-bromophenyl)-1-methylquinolin-2-one

C23H16BrNO2 — CID 139093703

IUPAC3-benzoyl-4-(4-bromophenyl)-1-methylquinolin-2-one
SMILESCn1c(=O)c(C(=O)c2ccccc2)c(-c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C23H16BrNO2/c1-25-19-10-6-5-9-18(19)20(15-11-13-17(24)14-12-15)21(23(25)27)22(26)16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyDEYOWAYRVIMUHX-UHFFFAOYSA-N
MW418.29 g/mol
LogP5.20
Rot. Bonds3

About 3-benzoyl-4-(4-bromophenyl)-1-methylquinolin-2-one

3-benzoyl-4-(4-bromophenyl)-1-methylquinolin-2-one (PubChem CID 139093703) has the molecular formula C23H16BrNO2 and a molecular weight of 418.29 g/mol. Its IUPAC name is 3-benzoyl-4-(4-bromophenyl)-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-benzoyl-4-(4-bromophenyl)-1-methylquinolin-2-one
PubChem CID139093703
Molecular FormulaC23H16BrNO2
Molecular Weight418.29 g/mol
Exact Mass417.04
IUPAC Name3-benzoyl-4-(4-bromophenyl)-1-methylquinolin-2-one
SMILESCn1c(=O)c(C(=O)c2ccccc2)c(-c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C23H16BrNO2/c1-25-19-10-6-5-9-18(19)20(15-11-13-17(24)14-12-15)21(23(25)27)22(26)16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyDEYOWAYRVIMUHX-UHFFFAOYSA-N
XLogP5.20
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.29
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-4-(4-bromophenyl)-1-methylquinolin-2-one?
The IUPAC name of 3-benzoyl-4-(4-bromophenyl)-1-methylquinolin-2-one (CID 139093703) is 3-benzoyl-4-(4-bromophenyl)-1-methylquinolin-2-one.
What is the SMILES notation for 3-benzoyl-4-(4-bromophenyl)-1-methylquinolin-2-one?
The canonical SMILES for 3-benzoyl-4-(4-bromophenyl)-1-methylquinolin-2-one is Cn1c(=O)c(C(=O)c2ccccc2)c(-c2ccc(Br)cc2)c2ccccc21.
What is the InChIKey of 3-benzoyl-4-(4-bromophenyl)-1-methylquinolin-2-one?
The InChIKey is DEYOWAYRVIMUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrNO2/c1-25-19-10-6-5-9-18(19)20(15-11-13-17(24)14-12-15)21(23(25)27)22(26)16-7-3-2-4-8-16/h2-14H,1H3.
What are the key properties of 3-benzoyl-4-(4-bromophenyl)-1-methylquinolin-2-one?
3-benzoyl-4-(4-bromophenyl)-1-methylquinolin-2-one has a molecular weight of 418.29 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-4-(4-bromophenyl)-1-methylquinolin-2-one is sourced from PubChem (CID 139093703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).