[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate

C25H23NO5 — CID 4195639

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)C4CC=CCC4C3=O)cc2)cc1C
InChIInChI=1S/C25H23NO5/c1-15-7-8-18(13-16(15)2)22(27)14-31-25(30)17-9-11-19(12-10-17)26-23(28)20-5-3-4-6-21(20)24(26)29/h3-4,7-13,20-21H,5-6,14H2,1-2H3
InChIKeyKRLCQGVKWTWENS-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.80
Rot. Bonds5

About [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate

[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate (PubChem CID 4195639) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
PubChem CID4195639
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)C4CC=CCC4C3=O)cc2)cc1C
InChIInChI=1S/C25H23NO5/c1-15-7-8-18(13-16(15)2)22(27)14-31-25(30)17-9-11-19(12-10-17)26-23(28)20-5-3-4-6-21(20)24(26)29/h3-4,7-13,20-21H,5-6,14H2,1-2H3
InChIKeyKRLCQGVKWTWENS-UHFFFAOYSA-N
XLogP3.80
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate with MolForge

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Related Compounds

1,3-Dioxo-2-{4-[(2-oxo-2-phenylethoxy)carbonyl]phenyl}isoindoline-5-carboxylic acid
CID 570285
4-(5-tert-butyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid
CID 1211700
methyl 4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-ethanoisoindol-2-yl)benzoate
CID 2844319
Methyl 4-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 4414625
ethyl 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-ethanoisoindol-2-yl)benzoate
CID 4664641
F1189-0016
CID 2731156
4-(5-Methyl-1,3-dioxoisoindol-2-yl)benzoic acid
CID 1211699
2-(3,4-dimethylphenyl)-2-oxoethyl 2-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)benzoate
CID 2924783
propan-2-yl 4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzoate
CID 2932659
methyl 4-({[3-(1,3-dioxooctahydro-4,6-ethenocyclopropa[f]isoindol-2(1H)-yl)phenyl]carbonyl}amino)benzoate
CID 2936631
2-(2,5-Dimethylphenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl)benzoate
CID 3378191
2-(3,4-dimethylphenyl)-2-oxoethyl 4-(5,6-dibromo-1,3-dioxooctahydro-2H-isoindol-2-yl)benzoate
CID 5102443

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate (CID 4195639) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate is Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)C4CC=CCC4C3=O)cc2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate?
The InChIKey is KRLCQGVKWTWENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5/c1-15-7-8-18(13-16(15)2)22(27)14-31-25(30)17-9-11-19(12-10-17)26-23(28)20-5-3-4-6-21(20)24(26)29/h3-4,7-13,20-21H,5-6,14H2,1-2H3.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate has a molecular weight of 417.46 g/mol, XLogP of 3.80, 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-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate is sourced from PubChem (CID 4195639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).