(1,3-Dioxo-2-phenylisoindol-5-yl) 3-(4-aminophenyl)propanoate

C23H18N2O4 — CID 49798844

IUPAC(1,3-dioxo-2-phenylisoindol-5-yl) 3-(4-aminophenyl)propanoate
SMILESC1=CC=C(C=C1)N2C(=O)C3=C(C2=O)C=C(C=C3)OC(=O)CCC4=CC=C(C=C4)N
InChIInChI=1S/C23H18N2O4/c24-16-9-6-15(7-10-16)8-13-21(26)29-18-11-12-19-20(14-18)23(28)25(22(19)27)17-4-2-1-3-5-17/h1-7,9-12,14H,8,13,24H2
InChIKeyDVIQZEYQXQTWGJ-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.40
Rot. Bonds6

About (1,3-Dioxo-2-phenylisoindol-5-yl) 3-(4-aminophenyl)propanoate

(1,3-Dioxo-2-phenylisoindol-5-yl) 3-(4-aminophenyl)propanoate (PubChem CID 49798844) has the molecular formula C23H18N2O4 and a molecular weight of 386.40 g/mol. Its IUPAC name is (1,3-dioxo-2-phenylisoindol-5-yl) 3-(4-aminophenyl)propanoate.

Molecular Properties

Compound Name(1,3-Dioxo-2-phenylisoindol-5-yl) 3-(4-aminophenyl)propanoate
PubChem CID49798844
Molecular FormulaC23H18N2O4
Molecular Weight386.40 g/mol
Exact Mass386.13
IUPAC Name(1,3-dioxo-2-phenylisoindol-5-yl) 3-(4-aminophenyl)propanoate
SMILESC1=CC=C(C=C1)N2C(=O)C3=C(C2=O)C=C(C=C3)OC(=O)CCC4=CC=C(C=C4)N
InChIInChI=1S/C23H18N2O4/c24-16-9-6-15(7-10-16)8-13-21(26)29-18-11-12-19-20(14-18)23(28)25(22(19)27)17-4-2-1-3-5-17/h1-7,9-12,14H,8,13,24H2
InChIKeyDVIQZEYQXQTWGJ-UHFFFAOYSA-N
XLogP3.40
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity622

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-Dioxo-2-phenylisoindol-5-yl) 3-(4-aminophenyl)propanoate?
The IUPAC name of (1,3-Dioxo-2-phenylisoindol-5-yl) 3-(4-aminophenyl)propanoate (CID 49798844) is (1,3-dioxo-2-phenylisoindol-5-yl) 3-(4-aminophenyl)propanoate.
What is the SMILES notation for (1,3-Dioxo-2-phenylisoindol-5-yl) 3-(4-aminophenyl)propanoate?
The canonical SMILES for (1,3-Dioxo-2-phenylisoindol-5-yl) 3-(4-aminophenyl)propanoate is C1=CC=C(C=C1)N2C(=O)C3=C(C2=O)C=C(C=C3)OC(=O)CCC4=CC=C(C=C4)N.
What is the InChIKey of (1,3-Dioxo-2-phenylisoindol-5-yl) 3-(4-aminophenyl)propanoate?
The InChIKey is DVIQZEYQXQTWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4/c24-16-9-6-15(7-10-16)8-13-21(26)29-18-11-12-19-20(14-18)23(28)25(22(19)27)17-4-2-1-3-5-17/h1-7,9-12,14H,8,13,24H2.
What are the key properties of (1,3-Dioxo-2-phenylisoindol-5-yl) 3-(4-aminophenyl)propanoate?
(1,3-Dioxo-2-phenylisoindol-5-yl) 3-(4-aminophenyl)propanoate has a molecular weight of 386.40 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-Dioxo-2-phenylisoindol-5-yl) 3-(4-aminophenyl)propanoate is sourced from PubChem (CID 49798844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).