[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

C22H21NO7 — CID 30792260

IUPAC[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)CCN2C(=O)c3ccc(C)cc3C2=O)c1
InChIInChI=1S/C22H21NO7/c1-13-4-6-15-16(10-13)22(27)23(21(15)26)9-8-20(25)30-12-18(24)17-11-14(28-2)5-7-19(17)29-3/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyCUVJJZBJXNZOOH-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.42
Rot. Bonds8

About [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 30792260) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID30792260
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)CCN2C(=O)c3ccc(C)cc3C2=O)c1
InChIInChI=1S/C22H21NO7/c1-13-4-6-15-16(10-13)22(27)23(21(15)26)9-8-20(25)30-12-18(24)17-11-14(28-2)5-7-19(17)29-3/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyCUVJJZBJXNZOOH-UHFFFAOYSA-N
XLogP2.42
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.42
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-methoxy-5-methylphenyl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55386366
methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816833
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7628991
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30392382
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 30394539
N-(2-methoxy-5-methylphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30430739
5-methoxy-2-(3-oxobutyl)isoindole-1,3-dione
CID 117031904
3-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid
CID 117031888
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] carbamate
CID 119090108
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 55388741
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 7856465
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7813464

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (CID 30792260) is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is COc1ccc(OC)c(C(=O)COC(=O)CCN2C(=O)c3ccc(C)cc3C2=O)c1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is CUVJJZBJXNZOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7/c1-13-4-6-15-16(10-13)22(27)23(21(15)26)9-8-20(25)30-12-18(24)17-11-14(28-2)5-7-19(17)29-3/h4-7,10-11H,8-9,12H2,1-3H3.
What are the key properties of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 411.41 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 30792260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).