4,5-dimethoxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione

C21H17NO4 — CID 25196701

IUPAC4,5-dimethoxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione
SMILESCOc1ccc2c(c1OC)C(=O)N(Cc1cccc3ccccc13)C2=O
InChIInChI=1S/C21H17NO4/c1-25-17-11-10-16-18(19(17)26-2)21(24)22(20(16)23)12-14-8-5-7-13-6-3-4-9-15(13)14/h3-11H,12H2,1-2H3
InChIKeyDBEVFRGSOCVJGP-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.65
Rot. Bonds4

About 4,5-dimethoxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione

4,5-dimethoxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione (PubChem CID 25196701) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is 4,5-dimethoxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4,5-dimethoxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione
PubChem CID25196701
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name4,5-dimethoxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione
SMILESCOc1ccc2c(c1OC)C(=O)N(Cc1cccc3ccccc13)C2=O
InChIInChI=1S/C21H17NO4/c1-25-17-11-10-16-18(19(17)26-2)21(24)22(20(16)23)12-14-8-5-7-13-6-3-4-9-15(13)14/h3-11H,12H2,1-2H3
InChIKeyDBEVFRGSOCVJGP-UHFFFAOYSA-N
XLogP3.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 4,5-dimethoxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione (CID 25196701) is 4,5-dimethoxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 4,5-dimethoxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 4,5-dimethoxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione is COc1ccc2c(c1OC)C(=O)N(Cc1cccc3ccccc13)C2=O.
What is the InChIKey of 4,5-dimethoxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione?
The InChIKey is DBEVFRGSOCVJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-25-17-11-10-16-18(19(17)26-2)21(24)22(20(16)23)12-14-8-5-7-13-6-3-4-9-15(13)14/h3-11H,12H2,1-2H3.
What are the key properties of 4,5-dimethoxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione?
4,5-dimethoxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione has a molecular weight of 347.37 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 25196701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).