[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate

C26H27NO5 — CID 5110066

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)C4CCC(C)CC4C3=O)cc2)cc1C
InChIInChI=1S/C26H27NO5/c1-15-4-11-21-22(12-15)25(30)27(24(21)29)20-9-7-18(8-10-20)26(31)32-14-23(28)19-6-5-16(2)17(3)13-19/h5-10,13,15,21-22H,4,11-12,14H2,1-3H3
InChIKeyDRWHZGVAHJCRMD-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.27
Rot. Bonds5

About [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate

[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate (PubChem CID 5110066) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
PubChem CID5110066
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)C4CCC(C)CC4C3=O)cc2)cc1C
InChIInChI=1S/C26H27NO5/c1-15-4-11-21-22(12-15)25(30)27(24(21)29)20-9-7-18(8-10-20)26(31)32-14-23(28)19-6-5-16(2)17(3)13-19/h5-10,13,15,21-22H,4,11-12,14H2,1-3H3
InChIKeyDRWHZGVAHJCRMD-UHFFFAOYSA-N
XLogP4.27
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate (CID 5110066) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate is Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)C4CCC(C)CC4C3=O)cc2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The InChIKey is DRWHZGVAHJCRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-15-4-11-21-22(12-15)25(30)27(24(21)29)20-9-7-18(8-10-20)26(31)32-14-23(28)19-6-5-16(2)17(3)13-19/h5-10,13,15,21-22H,4,11-12,14H2,1-3H3.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate has a molecular weight of 433.50 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate is sourced from PubChem (CID 5110066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).