[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate

C25H19NO6 — CID 23856741

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc(O)c2)C3=O)c1
InChIInChI=1S/C25H19NO6/c1-14-6-7-15(2)20(10-14)22(28)13-32-25(31)16-8-9-19-21(11-16)24(30)26(23(19)29)17-4-3-5-18(27)12-17/h3-12,27H,13H2,1-2H3
InChIKeyXCHOQUUDNSYUDV-UHFFFAOYSA-N
MW429.43 g/mol
LogP3.85
Rot. Bonds5

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 23856741) has the molecular formula C25H19NO6 and a molecular weight of 429.43 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID23856741
Molecular FormulaC25H19NO6
Molecular Weight429.43 g/mol
Exact Mass429.12
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc(O)c2)C3=O)c1
InChIInChI=1S/C25H19NO6/c1-14-6-7-15(2)20(10-14)22(28)13-32-25(31)16-8-9-19-21(11-16)24(30)26(23(19)29)17-4-3-5-18(27)12-17/h3-12,27H,13H2,1-2H3
InChIKeyXCHOQUUDNSYUDV-UHFFFAOYSA-N
XLogP3.85
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 23963966
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23823827
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate
CID 23931664
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-naphthalen-1-yl-1,3-dioxoisoindole-5-carboxylate
CID 23850109
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-chloro-4-phenoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3386653
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3504056
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185598
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1109384
2-(dimethylamino)ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 17296258
[2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126188950
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
CID 1427725

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 23856741) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(C)c(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc(O)c2)C3=O)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is XCHOQUUDNSYUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO6/c1-14-6-7-15(2)20(10-14)22(28)13-32-25(31)16-8-9-19-21(11-16)24(30)26(23(19)29)17-4-3-5-18(27)12-17/h3-12,27H,13H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 429.43 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 23856741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).