3-[5-(3-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid

C19H16N2O6 — CID 2233919

IUPAC3-[5-(3-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid
SMILESCC(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)c1
InChIInChI=1S/C19H16N2O6/c1-11(22)20-12-3-2-4-13(9-12)27-14-5-6-15-16(10-14)19(26)21(18(15)25)8-7-17(23)24/h2-6,9-10H,7-8H2,1H3,(H,20,22)(H,23,24)
InChIKeyJWKSMNPNVFLFKA-UHFFFAOYSA-N
MW368.35 g/mol
LogP2.51
Rot. Bonds6

About 3-[5-(3-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid

3-[5-(3-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid (PubChem CID 2233919) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is 3-[5-(3-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid
PubChem CID2233919
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name3-[5-(3-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid
SMILESCC(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)c1
InChIInChI=1S/C19H16N2O6/c1-11(22)20-12-3-2-4-13(9-12)27-14-5-6-15-16(10-14)19(26)21(18(15)25)8-7-17(23)24/h2-6,9-10H,7-8H2,1H3,(H,20,22)(H,23,24)
InChIKeyJWKSMNPNVFLFKA-UHFFFAOYSA-N
XLogP2.51
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)-3H-isoindol-1-one
CID 25242570
5-(2-Fluoroethoxy)-2-[4-(methylamino)phenyl]isoindole-1,3-dione
CID 25266309
2-[4-(Dimethylamino)phenyl]-5-(2-fluoroethoxy)isoindole-1,3-dione
CID 25266310
2-(4-Aminophenyl)-5-(3-fluoropropoxy)isoindole-1,3-dione
CID 25266311
5-(3-Fluoropropoxy)-2-[4-(methylamino)phenyl]isoindole-1,3-dione
CID 25266312
2-[4-(dimethylamino)phenyl]-5-methoxy-3H-isoindol-1-one
CID 25266314
5-(2-fluoroethoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one
CID 25266341
2-(4-aminophenyl)-5-(2-fluoroethoxy)-3H-isoindol-1-one
CID 25267381
2-(4-aminophenyl)-5-(3-fluoropropoxy)-3H-isoindol-1-one
CID 25267382
5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one
CID 25267383
2-[4-(dimethylamino)phenyl]-5-(3-fluoropropoxy)-3H-isoindol-1-one
CID 25267384
2-[4-(Dimethylamino)phenyl]-5-methoxyisoindole-1,3-dione
CID 25270868

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(3-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid (CID 2233919) is 3-[5-(3-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(3-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid is CC(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)c1.
What is the InChIKey of 3-[5-(3-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid?
The InChIKey is JWKSMNPNVFLFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-11(22)20-12-3-2-4-13(9-12)27-14-5-6-15-16(10-14)19(26)21(18(15)25)8-7-17(23)24/h2-6,9-10H,7-8H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 3-[5-(3-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid?
3-[5-(3-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid has a molecular weight of 368.35 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-acetamidophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid is sourced from PubChem (CID 2233919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).