(2,3-dimethylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate

C18H15NO4 — CID 9324325

IUPAC(2,3-dimethylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCc1cccc(OC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c1C
InChIInChI=1S/C18H15NO4/c1-10-5-4-6-15(11(10)2)23-18(22)12-7-8-13-14(9-12)17(21)19(3)16(13)20/h4-9H,1-3H3
InChIKeyIAVSNZGBGAEJRN-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.75
Rot. Bonds2

About (2,3-dimethylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate

(2,3-dimethylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 9324325) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (2,3-dimethylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(2,3-dimethylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID9324325
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(2,3-dimethylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCc1cccc(OC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c1C
InChIInChI=1S/C18H15NO4/c1-10-5-4-6-15(11(10)2)23-18(22)12-7-8-13-14(9-12)17(21)19(3)16(13)20/h4-9H,1-3H3
InChIKeyIAVSNZGBGAEJRN-UHFFFAOYSA-N
XLogP2.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.75
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

(2,3-dimethylphenyl) 4-fluorobenzoate
CID 837549
(2,3-dimethylphenyl) 4-phenylbenzoate
CID 1228166
[4-[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxy-2,3,5-trimethylphenyl]-2,3,6-trimethylphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 170245945
(2,3-dimethylphenyl) 4-tert-butylbenzoate
CID 4927352
[4-[4-[4-(1,3-dioxoisoindole-5-carbonyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 166848649
(2,3-dimethylphenyl) 6-[1-[6-(2,3-dimethylphenoxy)carbonylnaphthalen-2-yl]oxyethoxy]naphthalene-2-carboxylate
CID 141401303
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 22949752
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 29459891
ethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate
CID 2233373
(2-fluorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 8764374
bis(2,3-dimethylphenyl) carbonate
CID 23435013
(2-methylphenyl) 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 1217603

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (2,3-dimethylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate (CID 9324325) is (2,3-dimethylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (2,3-dimethylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (2,3-dimethylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate is Cc1cccc(OC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c1C.
What is the InChIKey of (2,3-dimethylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is IAVSNZGBGAEJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-10-5-4-6-15(11(10)2)23-18(22)12-7-8-13-14(9-12)17(21)19(3)16(13)20/h4-9H,1-3H3.
What are the key properties of (2,3-dimethylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate?
(2,3-dimethylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 309.32 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 9324325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).