(2-methylphenyl) 4-(1,3-dioxoisoindol-2-yl)benzoate

C22H15NO4 — CID 1217603

IUPAC(2-methylphenyl) 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCc1ccccc1OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H15NO4/c1-14-6-2-5-9-19(14)27-22(26)15-10-12-16(13-11-15)23-20(24)17-7-3-4-8-18(17)21(23)25/h2-13H,1H3
InChIKeyDLQJTACHKYCWKY-UHFFFAOYSA-N
MW357.37 g/mol
LogP4.01
Rot. Bonds3

About (2-methylphenyl) 4-(1,3-dioxoisoindol-2-yl)benzoate

(2-methylphenyl) 4-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 1217603) has the molecular formula C22H15NO4 and a molecular weight of 357.37 g/mol. Its IUPAC name is (2-methylphenyl) 4-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name(2-methylphenyl) 4-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID1217603
Molecular FormulaC22H15NO4
Molecular Weight357.37 g/mol
Exact Mass357.10
IUPAC Name(2-methylphenyl) 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCc1ccccc1OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H15NO4/c1-14-6-2-5-9-19(14)27-22(26)15-10-12-16(13-11-15)23-20(24)17-7-3-4-8-18(17)21(23)25/h2-13H,1H3
InChIKeyDLQJTACHKYCWKY-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

[2-(phenylcarbamoyl)phenyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 1396395
propan-2-yl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzoate
CID 168517843
(2-methylphenyl) 2-benzoyloxybenzoate
CID 21306244
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 55418408
[4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate
CID 19181898
[2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 1332079
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
(2-methylphenyl) 4-ethenylbenzoate
CID 101047505
2-[4-(2,3-dimethylphenoxy)phenyl]isoindole-1,3-dione
CID 765583
methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate
CID 998530
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598527
(4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 4555108

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 4-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of (2-methylphenyl) 4-(1,3-dioxoisoindol-2-yl)benzoate (CID 1217603) is (2-methylphenyl) 4-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for (2-methylphenyl) 4-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for (2-methylphenyl) 4-(1,3-dioxoisoindol-2-yl)benzoate is Cc1ccccc1OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (2-methylphenyl) 4-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is DLQJTACHKYCWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO4/c1-14-6-2-5-9-19(14)27-22(26)15-10-12-16(13-11-15)23-20(24)17-7-3-4-8-18(17)21(23)25/h2-13H,1H3.
What are the key properties of (2-methylphenyl) 4-(1,3-dioxoisoindol-2-yl)benzoate?
(2-methylphenyl) 4-(1,3-dioxoisoindol-2-yl)benzoate 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 (2-methylphenyl) 4-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 1217603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).