2-(1,3-dioxoisoindol-2-yl)-5-(4-methylanilino)-5-oxopentanoic acid

C20H18N2O5 — CID 653406

IUPAC2-(1,3-dioxoisoindol-2-yl)-5-(4-methylanilino)-5-oxopentanoic acid
SMILESCc1ccc(NC(=O)CCC(C(=O)O)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H18N2O5/c1-12-6-8-13(9-7-12)21-17(23)11-10-16(20(26)27)22-18(24)14-4-2-3-5-15(14)19(22)25/h2-9,16H,10-11H2,1H3,(H,21,23)(H,26,27)
InChIKeyDZODCSYWZAUFLA-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.46
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)-5-(4-methylanilino)-5-oxopentanoic acid

2-(1,3-dioxoisoindol-2-yl)-5-(4-methylanilino)-5-oxopentanoic acid (PubChem CID 653406) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-5-(4-methylanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-5-(4-methylanilino)-5-oxopentanoic acid
PubChem CID653406
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-5-(4-methylanilino)-5-oxopentanoic acid
SMILESCc1ccc(NC(=O)CCC(C(=O)O)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H18N2O5/c1-12-6-8-13(9-7-12)21-17(23)11-10-16(20(26)27)22-18(24)14-4-2-3-5-15(14)19(22)25/h2-9,16H,10-11H2,1H3,(H,21,23)(H,26,27)
InChIKeyDZODCSYWZAUFLA-UHFFFAOYSA-N
XLogP2.46
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
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-(1,3-dioxoisoindol-2-yl)-5-(4-methylanilino)-5-oxopentanoic acid?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-5-(4-methylanilino)-5-oxopentanoic acid (CID 653406) is 2-(1,3-dioxoisoindol-2-yl)-5-(4-methylanilino)-5-oxopentanoic acid.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-5-(4-methylanilino)-5-oxopentanoic acid?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-5-(4-methylanilino)-5-oxopentanoic acid is Cc1ccc(NC(=O)CCC(C(=O)O)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-5-(4-methylanilino)-5-oxopentanoic acid?
The InChIKey is DZODCSYWZAUFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-12-6-8-13(9-7-12)21-17(23)11-10-16(20(26)27)22-18(24)14-4-2-3-5-15(14)19(22)25/h2-9,16H,10-11H2,1H3,(H,21,23)(H,26,27).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-5-(4-methylanilino)-5-oxopentanoic acid?
2-(1,3-dioxoisoindol-2-yl)-5-(4-methylanilino)-5-oxopentanoic acid has a molecular weight of 366.37 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-5-(4-methylanilino)-5-oxopentanoic acid is sourced from PubChem (CID 653406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).