2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione

C17H15NO3 — CID 1475552

IUPAC2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione
SMILESCOc1ccc(CN2C(=O)Cc3ccccc3C2=O)cc1
InChIInChI=1S/C17H15NO3/c1-21-14-8-6-12(7-9-14)11-18-16(19)10-13-4-2-3-5-15(13)17(18)20/h2-9H,10-11H2,1H3
InChIKeyGTFIXYRYXVQGML-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.42
Rot. Bonds3

About 2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione

2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione (PubChem CID 1475552) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione
PubChem CID1475552
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione
SMILESCOc1ccc(CN2C(=O)Cc3ccccc3C2=O)cc1
InChIInChI=1S/C17H15NO3/c1-21-14-8-6-12(7-9-14)11-18-16(19)10-13-4-2-3-5-15(13)17(18)20/h2-9H,10-11H2,1H3
InChIKeyGTFIXYRYXVQGML-UHFFFAOYSA-N
XLogP2.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione (CID 1475552) is 2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione is COc1ccc(CN2C(=O)Cc3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione?
The InChIKey is GTFIXYRYXVQGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-21-14-8-6-12(7-9-14)11-18-16(19)10-13-4-2-3-5-15(13)17(18)20/h2-9H,10-11H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione?
2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione has a molecular weight of 281.31 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 1475552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).