phenyl 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate

C21H14N2O4 — CID 2668313

IUPACphenyl 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate
SMILESO=C(Oc1ccccc1)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O
InChIInChI=1S/C21H14N2O4/c24-19-17-7-6-15(21(26)27-16-4-2-1-3-5-16)12-18(17)20(25)23(19)13-14-8-10-22-11-9-14/h1-12H,13H2
InChIKeyVQGXOSJXJBVJTJ-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.10
Rot. Bonds4

About phenyl 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate

phenyl 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate (PubChem CID 2668313) has the molecular formula C21H14N2O4 and a molecular weight of 358.35 g/mol. Its IUPAC name is phenyl 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate.

Molecular Properties

Compound Namephenyl 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate
PubChem CID2668313
Molecular FormulaC21H14N2O4
Molecular Weight358.35 g/mol
Exact Mass358.10
IUPAC Namephenyl 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate
SMILESO=C(Oc1ccccc1)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O
InChIInChI=1S/C21H14N2O4/c24-19-17-7-6-15(21(26)27-16-4-2-1-3-5-16)12-18(17)20(25)23(19)13-14-8-10-22-11-9-14/h1-12H,13H2
InChIKeyVQGXOSJXJBVJTJ-UHFFFAOYSA-N
XLogP3.10
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.10
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 phenyl 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate?
The IUPAC name of phenyl 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate (CID 2668313) is phenyl 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate.
What is the SMILES notation for phenyl 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate?
The canonical SMILES for phenyl 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate is O=C(Oc1ccccc1)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O.
What is the InChIKey of phenyl 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate?
The InChIKey is VQGXOSJXJBVJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O4/c24-19-17-7-6-15(21(26)27-16-4-2-1-3-5-16)12-18(17)20(25)23(19)13-14-8-10-22-11-9-14/h1-12H,13H2.
What are the key properties of phenyl 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate?
phenyl 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate has a molecular weight of 358.35 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate is sourced from PubChem (CID 2668313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).