2-[(2,4-dimethoxyphenyl)methyl]-4-(2-methylphenyl)-7-phenylisoquinolin-1-one

C31H27NO3 — CID 167498310

IUPAC2-[(2,4-dimethoxyphenyl)methyl]-4-(2-methylphenyl)-7-phenylisoquinolin-1-one
SMILESCOc1ccc(Cn2cc(-c3ccccc3C)c3ccc(-c4ccccc4)cc3c2=O)c(OC)c1
InChIInChI=1S/C31H27NO3/c1-21-9-7-8-12-26(21)29-20-32(19-24-13-15-25(34-2)18-30(24)35-3)31(33)28-17-23(14-16-27(28)29)22-10-5-4-6-11-22/h4-18,20H,19H2,1-3H3
InChIKeyRTIDCJNKVPTBIT-UHFFFAOYSA-N
MW461.56 g/mol
LogP6.71
Rot. Bonds6

About 2-[(2,4-dimethoxyphenyl)methyl]-4-(2-methylphenyl)-7-phenylisoquinolin-1-one

2-[(2,4-dimethoxyphenyl)methyl]-4-(2-methylphenyl)-7-phenylisoquinolin-1-one (PubChem CID 167498310) has the molecular formula C31H27NO3 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methyl]-4-(2-methylphenyl)-7-phenylisoquinolin-1-one.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methyl]-4-(2-methylphenyl)-7-phenylisoquinolin-1-one
PubChem CID167498310
Molecular FormulaC31H27NO3
Molecular Weight461.56 g/mol
Exact Mass461.20
IUPAC Name2-[(2,4-dimethoxyphenyl)methyl]-4-(2-methylphenyl)-7-phenylisoquinolin-1-one
SMILESCOc1ccc(Cn2cc(-c3ccccc3C)c3ccc(-c4ccccc4)cc3c2=O)c(OC)c1
InChIInChI=1S/C31H27NO3/c1-21-9-7-8-12-26(21)29-20-32(19-24-13-15-25(34-2)18-30(24)35-3)31(33)28-17-23(14-16-27(28)29)22-10-5-4-6-11-22/h4-18,20H,19H2,1-3H3
InChIKeyRTIDCJNKVPTBIT-UHFFFAOYSA-N
XLogP6.71
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-bromo-6-[(2,4-dimethoxyphenyl)methyl]-1,6-naphthyridin-5-one
CID 162772120
2-[(2,4-dimethoxyphenyl)methyl]-1,2-benzoselenazol-3-one
CID 166635160
3-[(2,4-dimethoxyphenyl)methyl]-2-(4-methoxy-2,5-dimethylphenyl)quinazolin-4-one
CID 46084209
5-amino-1-[(2,4-dimethoxyphenyl)methyl]pyridin-2-one
CID 82484405
1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-phenylquinoline-3-carbonitrile
CID 58852253
N-[(2,4-dimethoxyphenyl)methyl]-4-phenylbenzamide
CID 46590205
1-(2,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 39370180
2-[(2,4-dimethoxyphenyl)methyl]-7-pyridin-4-ylpyrrolo[1,2-a]pyrazin-1-one
CID 154462544
1-[(2,4-dimethoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)pyrrole
CID 174871895
1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyridine-3,4-dicarboxylic acid
CID 123329362
3-[(2,4-dimethoxyphenyl)methyl]-1H-quinazoline-2,4-dione
CID 56771696
1,1'-biphenyl;1,4-dimethoxy-2-methylbenzene
CID 159369138

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-4-(2-methylphenyl)-7-phenylisoquinolin-1-one?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-4-(2-methylphenyl)-7-phenylisoquinolin-1-one (CID 167498310) is 2-[(2,4-dimethoxyphenyl)methyl]-4-(2-methylphenyl)-7-phenylisoquinolin-1-one.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methyl]-4-(2-methylphenyl)-7-phenylisoquinolin-1-one?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methyl]-4-(2-methylphenyl)-7-phenylisoquinolin-1-one is COc1ccc(Cn2cc(-c3ccccc3C)c3ccc(-c4ccccc4)cc3c2=O)c(OC)c1.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methyl]-4-(2-methylphenyl)-7-phenylisoquinolin-1-one?
The InChIKey is RTIDCJNKVPTBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO3/c1-21-9-7-8-12-26(21)29-20-32(19-24-13-15-25(34-2)18-30(24)35-3)31(33)28-17-23(14-16-27(28)29)22-10-5-4-6-11-22/h4-18,20H,19H2,1-3H3.
What are the key properties of 2-[(2,4-dimethoxyphenyl)methyl]-4-(2-methylphenyl)-7-phenylisoquinolin-1-one?
2-[(2,4-dimethoxyphenyl)methyl]-4-(2-methylphenyl)-7-phenylisoquinolin-1-one has a molecular weight of 461.56 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methyl]-4-(2-methylphenyl)-7-phenylisoquinolin-1-one is sourced from PubChem (CID 167498310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).