6-bromo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one

C22H20BrNO4 — CID 2891534

IUPAC6-bromo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
SMILESCOc1cc(C2CC(=O)Nc3c2cc(Br)c2ccccc32)cc(OC)c1OC
InChIInChI=1S/C22H20BrNO4/c1-26-18-8-12(9-19(27-2)22(18)28-3)15-11-20(25)24-21-14-7-5-4-6-13(14)17(23)10-16(15)21/h4-10,15H,11H2,1-3H3,(H,24,25)
InChIKeyKPOXOTVERMGJQS-UHFFFAOYSA-N
MW442.31 g/mol
LogP5.10
Rot. Bonds4

About 6-bromo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one

6-bromo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one (PubChem CID 2891534) has the molecular formula C22H20BrNO4 and a molecular weight of 442.31 g/mol. Its IUPAC name is 6-bromo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one.

Molecular Properties

Compound Name6-bromo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
PubChem CID2891534
Molecular FormulaC22H20BrNO4
Molecular Weight442.31 g/mol
Exact Mass441.06
IUPAC Name6-bromo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
SMILESCOc1cc(C2CC(=O)Nc3c2cc(Br)c2ccccc32)cc(OC)c1OC
InChIInChI=1S/C22H20BrNO4/c1-26-18-8-12(9-19(27-2)22(18)28-3)15-11-20(25)24-21-14-7-5-4-6-13(14)17(23)10-16(15)21/h4-10,15H,11H2,1-3H3,(H,24,25)
InChIKeyKPOXOTVERMGJQS-UHFFFAOYSA-N
XLogP5.10
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.31
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one?
The IUPAC name of 6-bromo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one (CID 2891534) is 6-bromo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one.
What is the SMILES notation for 6-bromo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one?
The canonical SMILES for 6-bromo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one is COc1cc(C2CC(=O)Nc3c2cc(Br)c2ccccc32)cc(OC)c1OC.
What is the InChIKey of 6-bromo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one?
The InChIKey is KPOXOTVERMGJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO4/c1-26-18-8-12(9-19(27-2)22(18)28-3)15-11-20(25)24-21-14-7-5-4-6-13(14)17(23)10-16(15)21/h4-10,15H,11H2,1-3H3,(H,24,25).
What are the key properties of 6-bromo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one?
6-bromo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one has a molecular weight of 442.31 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one is sourced from PubChem (CID 2891534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).