4-bromo-3-(2-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-6-methylisoquinolin-1-one

C24H20BrNO3 — CID 44574597

IUPAC4-bromo-3-(2-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-6-methylisoquinolin-1-one
SMILESCOc1ccc(Cn2c(-c3ccccc3O)c(Br)c3cc(C)ccc3c2=O)cc1
InChIInChI=1S/C24H20BrNO3/c1-15-7-12-18-20(13-15)22(25)23(19-5-3-4-6-21(19)27)26(24(18)28)14-16-8-10-17(29-2)11-9-16/h3-13,27H,14H2,1-2H3
InChIKeyWUMKUVOKUHXFSG-UHFFFAOYSA-N
MW450.33 g/mol
LogP5.50
Rot. Bonds4

About 4-bromo-3-(2-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-6-methylisoquinolin-1-one

4-bromo-3-(2-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-6-methylisoquinolin-1-one (PubChem CID 44574597) has the molecular formula C24H20BrNO3 and a molecular weight of 450.33 g/mol. Its IUPAC name is 4-bromo-3-(2-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-6-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-bromo-3-(2-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-6-methylisoquinolin-1-one
PubChem CID44574597
Molecular FormulaC24H20BrNO3
Molecular Weight450.33 g/mol
Exact Mass449.06
IUPAC Name4-bromo-3-(2-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-6-methylisoquinolin-1-one
SMILESCOc1ccc(Cn2c(-c3ccccc3O)c(Br)c3cc(C)ccc3c2=O)cc1
InChIInChI=1S/C24H20BrNO3/c1-15-7-12-18-20(13-15)22(25)23(19-5-3-4-6-21(19)27)26(24(18)28)14-16-8-10-17(29-2)11-9-16/h3-13,27H,14H2,1-2H3
InChIKeyWUMKUVOKUHXFSG-UHFFFAOYSA-N
XLogP5.50
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.33
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(4-methoxyphenyl)methyl]benzo[b]phenanthridine-5,7,12-trione
CID 118710593
3-[(4-methoxyphenyl)methyl]-6-methyl-1H-quinazoline-2,4-dione
CID 22449593
5-benzyl-9-methoxy-2,4-dimethylphenanthridin-6-one
CID 134974772
8-bromo-3-[(4-methoxyphenyl)methyl]-6-methyl-1H-quinazoline-2,4-dione
CID 176864839
5-benzyl-2,9-dimethylphenanthridin-6-one
CID 86257513
3-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 20879749
3-methoxy-10-[(4-methylphenyl)methyl]acridin-9-one
CID 12751575
3-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365410
3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)iminomethyl]isoquinolin-1-one
CID 5240880
6-[(3-methoxyphenyl)methyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 2826365
2-[[7-bromo-5-hydroxy-3-[(4-methoxyphenyl)methyl]-4-oxophthalazin-1-yl]methyl]isoindole-1,3-dione
CID 177311876
[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxoquinolin-4-yl] trifluoromethanesulfonate;ethane
CID 143048974

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-6-methylisoquinolin-1-one?
The IUPAC name of 4-bromo-3-(2-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-6-methylisoquinolin-1-one (CID 44574597) is 4-bromo-3-(2-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-6-methylisoquinolin-1-one.
What is the SMILES notation for 4-bromo-3-(2-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-6-methylisoquinolin-1-one?
The canonical SMILES for 4-bromo-3-(2-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-6-methylisoquinolin-1-one is COc1ccc(Cn2c(-c3ccccc3O)c(Br)c3cc(C)ccc3c2=O)cc1.
What is the InChIKey of 4-bromo-3-(2-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-6-methylisoquinolin-1-one?
The InChIKey is WUMKUVOKUHXFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrNO3/c1-15-7-12-18-20(13-15)22(25)23(19-5-3-4-6-21(19)27)26(24(18)28)14-16-8-10-17(29-2)11-9-16/h3-13,27H,14H2,1-2H3.
What are the key properties of 4-bromo-3-(2-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-6-methylisoquinolin-1-one?
4-bromo-3-(2-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-6-methylisoquinolin-1-one has a molecular weight of 450.33 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-6-methylisoquinolin-1-one is sourced from PubChem (CID 44574597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).