5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid

C17H13NO5 — CID 2451164

IUPAC5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O
InChIInChI=1S/C17H13NO5/c1-23-14-7-6-10(8-13(14)17(21)22)9-18-15(19)11-4-2-3-5-12(11)16(18)20/h2-8H,9H2,1H3,(H,21,22)
InChIKeyWNUCWHKTZGWVGV-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.19
Rot. Bonds4

About 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid

5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid (PubChem CID 2451164) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid
PubChem CID2451164
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O
InChIInChI=1S/C17H13NO5/c1-23-14-7-6-10(8-13(14)17(21)22)9-18-15(19)11-4-2-3-5-12(11)16(18)20/h2-8H,9H2,1H3,(H,21,22)
InChIKeyWNUCWHKTZGWVGV-UHFFFAOYSA-N
XLogP2.19
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
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 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid (CID 2451164) is 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid is COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O.
What is the InChIKey of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid?
The InChIKey is WNUCWHKTZGWVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-23-14-7-6-10(8-13(14)17(21)22)9-18-15(19)11-4-2-3-5-12(11)16(18)20/h2-8H,9H2,1H3,(H,21,22).
What are the key properties of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid?
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid has a molecular weight of 311.29 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 2451164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).