5-anilino-2-[4-(2,3-dihydrofuran-2-ylmethylamino)-1,3-dioxoisoindol-2-yl]-5-oxopentanoic acid

C24H23N3O6 — CID 71129379

IUPAC5-anilino-2-[4-(2,3-dihydrofuran-2-ylmethylamino)-1,3-dioxoisoindol-2-yl]-5-oxopentanoic acid
SMILESO=C(CCC(C(=O)O)N1C(=O)c2cccc(NCC3CC=CO3)c2C1=O)Nc1ccccc1
InChIInChI=1S/C24H23N3O6/c28-20(26-15-6-2-1-3-7-15)12-11-19(24(31)32)27-22(29)17-9-4-10-18(21(17)23(27)30)25-14-16-8-5-13-33-16/h1-7,9-10,13,16,19,25H,8,11-12,14H2,(H,26,28)(H,31,32)
InChIKeyXJPGBXNCXJESRH-UHFFFAOYSA-N
MW449.46 g/mol
LogP2.87
Rot. Bonds9

About 5-anilino-2-[4-(2,3-dihydrofuran-2-ylmethylamino)-1,3-dioxoisoindol-2-yl]-5-oxopentanoic acid

5-anilino-2-[4-(2,3-dihydrofuran-2-ylmethylamino)-1,3-dioxoisoindol-2-yl]-5-oxopentanoic acid (PubChem CID 71129379) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is 5-anilino-2-[4-(2,3-dihydrofuran-2-ylmethylamino)-1,3-dioxoisoindol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-anilino-2-[4-(2,3-dihydrofuran-2-ylmethylamino)-1,3-dioxoisoindol-2-yl]-5-oxopentanoic acid
PubChem CID71129379
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name5-anilino-2-[4-(2,3-dihydrofuran-2-ylmethylamino)-1,3-dioxoisoindol-2-yl]-5-oxopentanoic acid
SMILESO=C(CCC(C(=O)O)N1C(=O)c2cccc(NCC3CC=CO3)c2C1=O)Nc1ccccc1
InChIInChI=1S/C24H23N3O6/c28-20(26-15-6-2-1-3-7-15)12-11-19(24(31)32)27-22(29)17-9-4-10-18(21(17)23(27)30)25-14-16-8-5-13-33-16/h1-7,9-10,13,16,19,25H,8,11-12,14H2,(H,26,28)(H,31,32)
InChIKeyXJPGBXNCXJESRH-UHFFFAOYSA-N
XLogP2.87
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-anilino-2-[4-(2,3-dihydrofuran-2-ylmethylamino)-1,3-dioxoisoindol-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-anilino-2-[4-(2,3-dihydrofuran-2-ylmethylamino)-1,3-dioxoisoindol-2-yl]-5-oxopentanoic acid (CID 71129379) is 5-anilino-2-[4-(2,3-dihydrofuran-2-ylmethylamino)-1,3-dioxoisoindol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-anilino-2-[4-(2,3-dihydrofuran-2-ylmethylamino)-1,3-dioxoisoindol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-anilino-2-[4-(2,3-dihydrofuran-2-ylmethylamino)-1,3-dioxoisoindol-2-yl]-5-oxopentanoic acid is O=C(CCC(C(=O)O)N1C(=O)c2cccc(NCC3CC=CO3)c2C1=O)Nc1ccccc1.
What is the InChIKey of 5-anilino-2-[4-(2,3-dihydrofuran-2-ylmethylamino)-1,3-dioxoisoindol-2-yl]-5-oxopentanoic acid?
The InChIKey is XJPGBXNCXJESRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6/c28-20(26-15-6-2-1-3-7-15)12-11-19(24(31)32)27-22(29)17-9-4-10-18(21(17)23(27)30)25-14-16-8-5-13-33-16/h1-7,9-10,13,16,19,25H,8,11-12,14H2,(H,26,28)(H,31,32).
What are the key properties of 5-anilino-2-[4-(2,3-dihydrofuran-2-ylmethylamino)-1,3-dioxoisoindol-2-yl]-5-oxopentanoic acid?
5-anilino-2-[4-(2,3-dihydrofuran-2-ylmethylamino)-1,3-dioxoisoindol-2-yl]-5-oxopentanoic acid has a molecular weight of 449.46 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-2-[4-(2,3-dihydrofuran-2-ylmethylamino)-1,3-dioxoisoindol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 71129379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).