1,3-dioxo-2-(4-phenylmethoxyphenyl)isoindole-5-carboxylic acid

C22H15NO5 — CID 1380683

IUPAC1,3-dioxo-2-(4-phenylmethoxyphenyl)isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(OCc3ccccc3)cc1)C2=O
InChIInChI=1S/C22H15NO5/c24-20-18-11-6-15(22(26)27)12-19(18)21(25)23(20)16-7-9-17(10-8-16)28-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,26,27)
InChIKeyNIEPFFACVBWEKA-UHFFFAOYSA-N
MW373.36 g/mol
LogP3.76
Rot. Bonds5

About 1,3-dioxo-2-(4-phenylmethoxyphenyl)isoindole-5-carboxylic acid

1,3-dioxo-2-(4-phenylmethoxyphenyl)isoindole-5-carboxylic acid (PubChem CID 1380683) has the molecular formula C22H15NO5 and a molecular weight of 373.36 g/mol. Its IUPAC name is 1,3-dioxo-2-(4-phenylmethoxyphenyl)isoindole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-2-(4-phenylmethoxyphenyl)isoindole-5-carboxylic acid
PubChem CID1380683
Molecular FormulaC22H15NO5
Molecular Weight373.36 g/mol
Exact Mass373.10
IUPAC Name1,3-dioxo-2-(4-phenylmethoxyphenyl)isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(OCc3ccccc3)cc1)C2=O
InChIInChI=1S/C22H15NO5/c24-20-18-11-6-15(22(26)27)12-19(18)21(25)23(20)16-7-9-17(10-8-16)28-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,26,27)
InChIKeyNIEPFFACVBWEKA-UHFFFAOYSA-N
XLogP3.76
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide_misc(2)', '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-(4-phenylmethoxyphenyl)isoindole-5-carboxylic acid?
The IUPAC name of 1,3-dioxo-2-(4-phenylmethoxyphenyl)isoindole-5-carboxylic acid (CID 1380683) is 1,3-dioxo-2-(4-phenylmethoxyphenyl)isoindole-5-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-2-(4-phenylmethoxyphenyl)isoindole-5-carboxylic acid?
The canonical SMILES for 1,3-dioxo-2-(4-phenylmethoxyphenyl)isoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(OCc3ccccc3)cc1)C2=O.
What is the InChIKey of 1,3-dioxo-2-(4-phenylmethoxyphenyl)isoindole-5-carboxylic acid?
The InChIKey is NIEPFFACVBWEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO5/c24-20-18-11-6-15(22(26)27)12-19(18)21(25)23(20)16-7-9-17(10-8-16)28-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,26,27).
What are the key properties of 1,3-dioxo-2-(4-phenylmethoxyphenyl)isoindole-5-carboxylic acid?
1,3-dioxo-2-(4-phenylmethoxyphenyl)isoindole-5-carboxylic acid has a molecular weight of 373.36 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-(4-phenylmethoxyphenyl)isoindole-5-carboxylic acid is sourced from PubChem (CID 1380683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).