2-[(4-bromophenyl)methyl]-5-(1-phenylethoxy)-3,4-dihydroisoquinolin-1-one

C24H22BrNO2 — CID 4623560

IUPAC2-[(4-bromophenyl)methyl]-5-(1-phenylethoxy)-3,4-dihydroisoquinolin-1-one
SMILESCC(Oc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)c1ccccc1
InChIInChI=1S/C24H22BrNO2/c1-17(19-6-3-2-4-7-19)28-23-9-5-8-22-21(23)14-15-26(24(22)27)16-18-10-12-20(25)13-11-18/h2-13,17H,14-16H2,1H3
InChIKeyPGXZDBXTQBINIA-UHFFFAOYSA-N
MW436.35 g/mol
LogP5.79
Rot. Bonds5

About 2-[(4-bromophenyl)methyl]-5-(1-phenylethoxy)-3,4-dihydroisoquinolin-1-one

2-[(4-bromophenyl)methyl]-5-(1-phenylethoxy)-3,4-dihydroisoquinolin-1-one (PubChem CID 4623560) has the molecular formula C24H22BrNO2 and a molecular weight of 436.35 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-5-(1-phenylethoxy)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-5-(1-phenylethoxy)-3,4-dihydroisoquinolin-1-one
PubChem CID4623560
Molecular FormulaC24H22BrNO2
Molecular Weight436.35 g/mol
Exact Mass435.08
IUPAC Name2-[(4-bromophenyl)methyl]-5-(1-phenylethoxy)-3,4-dihydroisoquinolin-1-one
SMILESCC(Oc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)c1ccccc1
InChIInChI=1S/C24H22BrNO2/c1-17(19-6-3-2-4-7-19)28-23-9-5-8-22-21(23)14-15-26(24(22)27)16-18-10-12-20(25)13-11-18/h2-13,17H,14-16H2,1H3
InChIKeyPGXZDBXTQBINIA-UHFFFAOYSA-N
XLogP5.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-5-(1-phenylethoxy)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(4-bromophenyl)methyl]-5-(1-phenylethoxy)-3,4-dihydroisoquinolin-1-one (CID 4623560) is 2-[(4-bromophenyl)methyl]-5-(1-phenylethoxy)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-5-(1-phenylethoxy)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-5-(1-phenylethoxy)-3,4-dihydroisoquinolin-1-one is CC(Oc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)c1ccccc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-5-(1-phenylethoxy)-3,4-dihydroisoquinolin-1-one?
The InChIKey is PGXZDBXTQBINIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrNO2/c1-17(19-6-3-2-4-7-19)28-23-9-5-8-22-21(23)14-15-26(24(22)27)16-18-10-12-20(25)13-11-18/h2-13,17H,14-16H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-5-(1-phenylethoxy)-3,4-dihydroisoquinolin-1-one?
2-[(4-bromophenyl)methyl]-5-(1-phenylethoxy)-3,4-dihydroisoquinolin-1-one has a molecular weight of 436.35 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-5-(1-phenylethoxy)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 4623560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).