[2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C22H21NO6 — CID 51919964

IUPAC[2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCOc1cccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C22H21NO6/c1-13(2)19(23-20(25)16-9-4-5-10-17(16)21(23)26)22(27)29-12-18(24)14-7-6-8-15(11-14)28-3/h4-11,13,19H,12H2,1-3H3/t19-/m0/s1
InChIKeyYLYHGQONFTVFNK-IBGZPJMESA-N
MW395.41 g/mol
LogP2.74
Rot. Bonds7

About [2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

[2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 51919964) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID51919964
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name[2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCOc1cccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C22H21NO6/c1-13(2)19(23-20(25)16-9-4-5-10-17(16)21(23)26)22(27)29-12-18(24)14-7-6-8-15(11-14)28-3/h4-11,13,19H,12H2,1-3H3/t19-/m0/s1
InChIKeyYLYHGQONFTVFNK-IBGZPJMESA-N
XLogP2.74
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]oxyacetyl]phenyl] 3-methoxybenzoate
CID 19646025
[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 8666972
[2-(3,4-difluorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748000
dimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]butanedioate
CID 134955180
[2-(4-tert-butylphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748005
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 23827826
phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942442
phenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
CID 2883052
2-(4-methoxyphenyl)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748067
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748031
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 695300
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7534002

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 51919964) is [2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for [2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for [2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is COc1cccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of [2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is YLYHGQONFTVFNK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21NO6/c1-13(2)19(23-20(25)16-9-4-5-10-17(16)21(23)26)22(27)29-12-18(24)14-7-6-8-15(11-14)28-3/h4-11,13,19H,12H2,1-3H3/t19-/m0/s1.
What are the key properties of [2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
[2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 395.41 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 51919964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).