6,7-dimethoxy-2-(4-methoxyphenyl)-3H-isoindol-1-one

C17H17NO4 — CID 767108

IUPAC6,7-dimethoxy-2-(4-methoxyphenyl)-3H-isoindol-1-one
SMILESCOc1ccc(N2Cc3ccc(OC)c(OC)c3C2=O)cc1
InChIInChI=1S/C17H17NO4/c1-20-13-7-5-12(6-8-13)18-10-11-4-9-14(21-2)16(22-3)15(11)17(18)19/h4-9H,10H2,1-3H3
InChIKeyAHSXTFGNZQBZNY-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.87
Rot. Bonds4

About 6,7-dimethoxy-2-(4-methoxyphenyl)-3H-isoindol-1-one

6,7-dimethoxy-2-(4-methoxyphenyl)-3H-isoindol-1-one (PubChem CID 767108) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 6,7-dimethoxy-2-(4-methoxyphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-(4-methoxyphenyl)-3H-isoindol-1-one
PubChem CID767108
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name6,7-dimethoxy-2-(4-methoxyphenyl)-3H-isoindol-1-one
SMILESCOc1ccc(N2Cc3ccc(OC)c(OC)c3C2=O)cc1
InChIInChI=1S/C17H17NO4/c1-20-13-7-5-12(6-8-13)18-10-11-4-9-14(21-2)16(22-3)15(11)17(18)19/h4-9H,10H2,1-3H3
InChIKeyAHSXTFGNZQBZNY-UHFFFAOYSA-N
XLogP2.87
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-(4-methoxyphenyl)-3H-isoindol-1-one?
The IUPAC name of 6,7-dimethoxy-2-(4-methoxyphenyl)-3H-isoindol-1-one (CID 767108) is 6,7-dimethoxy-2-(4-methoxyphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 6,7-dimethoxy-2-(4-methoxyphenyl)-3H-isoindol-1-one?
The canonical SMILES for 6,7-dimethoxy-2-(4-methoxyphenyl)-3H-isoindol-1-one is COc1ccc(N2Cc3ccc(OC)c(OC)c3C2=O)cc1.
What is the InChIKey of 6,7-dimethoxy-2-(4-methoxyphenyl)-3H-isoindol-1-one?
The InChIKey is AHSXTFGNZQBZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-20-13-7-5-12(6-8-13)18-10-11-4-9-14(21-2)16(22-3)15(11)17(18)19/h4-9H,10H2,1-3H3.
What are the key properties of 6,7-dimethoxy-2-(4-methoxyphenyl)-3H-isoindol-1-one?
6,7-dimethoxy-2-(4-methoxyphenyl)-3H-isoindol-1-one has a molecular weight of 299.33 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-(4-methoxyphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 767108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).