5-(1,3-dioxoisoindol-2-yl)-2-morpholin-4-ylbenzoic acid

C19H16N2O5 — CID 1239716

IUPAC5-(1,3-dioxoisoindol-2-yl)-2-morpholin-4-ylbenzoic acid
SMILESO=C(O)c1cc(N2C(=O)c3ccccc3C2=O)ccc1N1CCOCC1
InChIInChI=1S/C19H16N2O5/c22-17-13-3-1-2-4-14(13)18(23)21(17)12-5-6-16(15(11-12)19(24)25)20-7-9-26-10-8-20/h1-6,11H,7-10H2,(H,24,25)
InChIKeyLFRRNWGJNXHBFR-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.02
Rot. Bonds3

About 5-(1,3-dioxoisoindol-2-yl)-2-morpholin-4-ylbenzoic acid

5-(1,3-dioxoisoindol-2-yl)-2-morpholin-4-ylbenzoic acid (PubChem CID 1239716) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 5-(1,3-dioxoisoindol-2-yl)-2-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name5-(1,3-dioxoisoindol-2-yl)-2-morpholin-4-ylbenzoic acid
PubChem CID1239716
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name5-(1,3-dioxoisoindol-2-yl)-2-morpholin-4-ylbenzoic acid
SMILESO=C(O)c1cc(N2C(=O)c3ccccc3C2=O)ccc1N1CCOCC1
InChIInChI=1S/C19H16N2O5/c22-17-13-3-1-2-4-14(13)18(23)21(17)12-5-6-16(15(11-12)19(24)25)20-7-9-26-10-8-20/h1-6,11H,7-10H2,(H,24,25)
InChIKeyLFRRNWGJNXHBFR-UHFFFAOYSA-N
XLogP2.02
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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)-2-morpholin-4-ylbenzoic acid?
The IUPAC name of 5-(1,3-dioxoisoindol-2-yl)-2-morpholin-4-ylbenzoic acid (CID 1239716) is 5-(1,3-dioxoisoindol-2-yl)-2-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 5-(1,3-dioxoisoindol-2-yl)-2-morpholin-4-ylbenzoic acid?
The canonical SMILES for 5-(1,3-dioxoisoindol-2-yl)-2-morpholin-4-ylbenzoic acid is O=C(O)c1cc(N2C(=O)c3ccccc3C2=O)ccc1N1CCOCC1.
What is the InChIKey of 5-(1,3-dioxoisoindol-2-yl)-2-morpholin-4-ylbenzoic acid?
The InChIKey is LFRRNWGJNXHBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c22-17-13-3-1-2-4-14(13)18(23)21(17)12-5-6-16(15(11-12)19(24)25)20-7-9-26-10-8-20/h1-6,11H,7-10H2,(H,24,25).
What are the key properties of 5-(1,3-dioxoisoindol-2-yl)-2-morpholin-4-ylbenzoic acid?
5-(1,3-dioxoisoindol-2-yl)-2-morpholin-4-ylbenzoic acid has a molecular weight of 352.35 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxoisoindol-2-yl)-2-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 1239716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).