(4-acetylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate

C23H15NO5 — CID 1326761

IUPAC(4-acetylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
SMILESCC(=O)c1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)cc1
InChIInChI=1S/C23H15NO5/c1-14(25)15-7-10-18(11-8-15)29-23(28)16-9-12-19-20(13-16)22(27)24(21(19)26)17-5-3-2-4-6-17/h2-13H,1H3
InChIKeySJNDYLKJWCCNRI-UHFFFAOYSA-N
MW385.38 g/mol
LogP3.91
Rot. Bonds4

About (4-acetylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate

(4-acetylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate (PubChem CID 1326761) has the molecular formula C23H15NO5 and a molecular weight of 385.38 g/mol. Its IUPAC name is (4-acetylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate.

Molecular Properties

Compound Name(4-acetylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
PubChem CID1326761
Molecular FormulaC23H15NO5
Molecular Weight385.38 g/mol
Exact Mass385.10
IUPAC Name(4-acetylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
SMILESCC(=O)c1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)cc1
InChIInChI=1S/C23H15NO5/c1-14(25)15-7-10-18(11-8-15)29-23(28)16-9-12-19-20(13-16)22(27)24(21(19)26)17-5-3-2-4-6-17/h2-13H,1H3
InChIKeySJNDYLKJWCCNRI-UHFFFAOYSA-N
XLogP3.91
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (4-acetylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate?
The IUPAC name of (4-acetylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate (CID 1326761) is (4-acetylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate.
What is the SMILES notation for (4-acetylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate?
The canonical SMILES for (4-acetylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate is CC(=O)c1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)cc1.
What is the InChIKey of (4-acetylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate?
The InChIKey is SJNDYLKJWCCNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO5/c1-14(25)15-7-10-18(11-8-15)29-23(28)16-9-12-19-20(13-16)22(27)24(21(19)26)17-5-3-2-4-6-17/h2-13H,1H3.
What are the key properties of (4-acetylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate?
(4-acetylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate has a molecular weight of 385.38 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate is sourced from PubChem (CID 1326761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).