1-(2-bromo-4,5-dimethoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one

C21H18BrNO3 — CID 3756101

IUPAC1-(2-bromo-4,5-dimethoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one
SMILESCOc1cc(Br)c(C2CC(=O)Nc3ccc4ccccc4c32)cc1OC
InChIInChI=1S/C21H18BrNO3/c1-25-18-9-14(16(22)11-19(18)26-2)15-10-20(24)23-17-8-7-12-5-3-4-6-13(12)21(15)17/h3-9,11,15H,10H2,1-2H3,(H,23,24)
InChIKeyVPLLRGQEDZVIBF-UHFFFAOYSA-N
MW412.28 g/mol
LogP5.09
Rot. Bonds3

About 1-(2-bromo-4,5-dimethoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one

1-(2-bromo-4,5-dimethoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one (PubChem CID 3756101) has the molecular formula C21H18BrNO3 and a molecular weight of 412.28 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one
PubChem CID3756101
Molecular FormulaC21H18BrNO3
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Name1-(2-bromo-4,5-dimethoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one
SMILESCOc1cc(Br)c(C2CC(=O)Nc3ccc4ccccc4c32)cc1OC
InChIInChI=1S/C21H18BrNO3/c1-25-18-9-14(16(22)11-19(18)26-2)15-10-20(24)23-17-8-7-12-5-3-4-6-13(12)21(15)17/h3-9,11,15H,10H2,1-2H3,(H,23,24)
InChIKeyVPLLRGQEDZVIBF-UHFFFAOYSA-N
XLogP5.09
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.28
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one?
The IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one (CID 3756101) is 1-(2-bromo-4,5-dimethoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one.
What is the SMILES notation for 1-(2-bromo-4,5-dimethoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one?
The canonical SMILES for 1-(2-bromo-4,5-dimethoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one is COc1cc(Br)c(C2CC(=O)Nc3ccc4ccccc4c32)cc1OC.
What is the InChIKey of 1-(2-bromo-4,5-dimethoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one?
The InChIKey is VPLLRGQEDZVIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO3/c1-25-18-9-14(16(22)11-19(18)26-2)15-10-20(24)23-17-8-7-12-5-3-4-6-13(12)21(15)17/h3-9,11,15H,10H2,1-2H3,(H,23,24).
What are the key properties of 1-(2-bromo-4,5-dimethoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one?
1-(2-bromo-4,5-dimethoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one has a molecular weight of 412.28 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one is sourced from PubChem (CID 3756101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).