2-[(4-methylphenyl)methoxy]-1,3-dioxoisoindole-5-carboxylic acid

C17H13NO5 — CID 58776636

IUPAC2-[(4-methylphenyl)methoxy]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1ccc(CON2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C17H13NO5/c1-10-2-4-11(5-3-10)9-23-18-15(19)13-7-6-12(17(21)22)8-14(13)16(18)20/h2-8H,9H2,1H3,(H,21,22)
InChIKeyYCNNKKYUCMXVAC-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.42
Rot. Bonds4

About 2-[(4-methylphenyl)methoxy]-1,3-dioxoisoindole-5-carboxylic acid

2-[(4-methylphenyl)methoxy]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 58776636) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methoxy]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)methoxy]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID58776636
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name2-[(4-methylphenyl)methoxy]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1ccc(CON2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C17H13NO5/c1-10-2-4-11(5-3-10)9-23-18-15(19)13-7-6-12(17(21)22)8-14(13)16(18)20/h2-8H,9H2,1H3,(H,21,22)
InChIKeyYCNNKKYUCMXVAC-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
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 2-[(4-methylphenyl)methoxy]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[(4-methylphenyl)methoxy]-1,3-dioxoisoindole-5-carboxylic acid (CID 58776636) is 2-[(4-methylphenyl)methoxy]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-methylphenyl)methoxy]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[(4-methylphenyl)methoxy]-1,3-dioxoisoindole-5-carboxylic acid is Cc1ccc(CON2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methoxy]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is YCNNKKYUCMXVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-10-2-4-11(5-3-10)9-23-18-15(19)13-7-6-12(17(21)22)8-14(13)16(18)20/h2-8H,9H2,1H3,(H,21,22).
What are the key properties of 2-[(4-methylphenyl)methoxy]-1,3-dioxoisoindole-5-carboxylic acid?
2-[(4-methylphenyl)methoxy]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 311.29 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methoxy]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 58776636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).