[2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate

C32H25NO7 — CID 3404740

IUPAC[2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1cccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Oc4cc(C)ccc4C)cc2)C3=O)c1
InChIInChI=1S/C32H25NO7/c1-19-7-8-20(2)29(15-19)40-24-12-10-23(11-13-24)33-30(35)26-14-9-22(17-27(26)31(33)36)32(37)39-18-28(34)21-5-4-6-25(16-21)38-3/h4-17H,18H2,1-3H3
InChIKeyZYNAYGINTLVVNJ-UHFFFAOYSA-N
MW535.55 g/mol
LogP5.94
Rot. Bonds8

About [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate

[2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 3404740) has the molecular formula C32H25NO7 and a molecular weight of 535.55 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID3404740
Molecular FormulaC32H25NO7
Molecular Weight535.55 g/mol
Exact Mass535.16
IUPAC Name[2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1cccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Oc4cc(C)ccc4C)cc2)C3=O)c1
InChIInChI=1S/C32H25NO7/c1-19-7-8-20(2)29(15-19)40-24-12-10-23(11-13-24)33-30(35)26-14-9-22(17-27(26)31(33)36)32(37)39-18-28(34)21-5-4-6-25(16-21)38-3/h4-17H,18H2,1-3H3
InChIKeyZYNAYGINTLVVNJ-UHFFFAOYSA-N
XLogP5.94
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.55
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-aminophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23987018
[2-(3-methoxyphenyl)-2-oxoethyl] 2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1323928
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-chloro-4-phenoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3386653
[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] 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23823827
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216905
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3504056
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 23963966
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23739978
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216669
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3396516
ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 3404740) is [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate is COc1cccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Oc4cc(C)ccc4C)cc2)C3=O)c1.
What is the InChIKey of [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is ZYNAYGINTLVVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25NO7/c1-19-7-8-20(2)29(15-19)40-24-12-10-23(11-13-24)33-30(35)26-14-9-22(17-27(26)31(33)36)32(37)39-18-28(34)21-5-4-6-25(16-21)38-3/h4-17H,18H2,1-3H3.
What are the key properties of [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate?
[2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 535.55 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 3404740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).