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

C22H15NO4 — CID 4555108

IUPAC(4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
SMILESCc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)cc1
InChIInChI=1S/C22H15NO4/c1-14-7-10-17(11-8-14)27-22(26)15-9-12-18-19(13-15)21(25)23(20(18)24)16-5-3-2-4-6-16/h2-13H,1H3
InChIKeyHIBJKDLHUJMMSP-UHFFFAOYSA-N
MW357.37 g/mol
LogP4.01
Rot. Bonds3

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

(4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate (PubChem CID 4555108) has the molecular formula C22H15NO4 and a molecular weight of 357.37 g/mol. Its IUPAC name is (4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
PubChem CID4555108
Molecular FormulaC22H15NO4
Molecular Weight357.37 g/mol
Exact Mass357.10
IUPAC Name(4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
SMILESCc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)cc1
InChIInChI=1S/C22H15NO4/c1-14-7-10-17(11-8-14)27-22(26)15-9-12-18-19(13-15)21(25)23(20(18)24)16-5-3-2-4-6-16/h2-13H,1H3
InChIKeyHIBJKDLHUJMMSP-UHFFFAOYSA-N
XLogP4.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-acetamidophenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 19132744
[4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3094255
methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
(4-chlorophenyl) 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4010022
ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964
phenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5096249
[4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate
CID 19181898
2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
benzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 174332628
(4-bromophenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 1217607
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 161399587

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate?
The IUPAC name of (4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate (CID 4555108) is (4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate.
What is the SMILES notation for (4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate?
The canonical SMILES for (4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate is Cc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)cc1.
What is the InChIKey of (4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate?
The InChIKey is HIBJKDLHUJMMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO4/c1-14-7-10-17(11-8-14)27-22(26)15-9-12-18-19(13-15)21(25)23(20(18)24)16-5-3-2-4-6-16/h2-13H,1H3.
What are the key properties of (4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate?
(4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate is sourced from PubChem (CID 4555108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).