2-(4-methoxyphenyl)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C22H23NO5 — CID 22748067

IUPAC2-(4-methoxyphenyl)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCOc1ccc(CCOC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H23NO5/c1-14(2)19(23-20(24)17-6-4-5-7-18(17)21(23)25)22(26)28-13-12-15-8-10-16(27-3)11-9-15/h4-11,14,19H,12-13H2,1-3H3/t19-/m1/s1
InChIKeyZACTZMOTWVCGMC-LJQANCHMSA-N
MW381.43 g/mol
LogP3.10
Rot. Bonds7

About 2-(4-methoxyphenyl)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

2-(4-methoxyphenyl)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 22748067) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name2-(4-methoxyphenyl)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID22748067
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name2-(4-methoxyphenyl)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCOc1ccc(CCOC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H23NO5/c1-14(2)19(23-20(24)17-6-4-5-7-18(17)21(23)25)22(26)28-13-12-15-8-10-16(27-3)11-9-15/h4-11,14,19H,12-13H2,1-3H3/t19-/m1/s1
InChIKeyZACTZMOTWVCGMC-LJQANCHMSA-N
XLogP3.10
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-methylbutanamide
CID 981255
2-(4-methylphenoxy)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748040
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7534002
(4-phenylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748086
(4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533799
[2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 51919964
(4-acetylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 9138528
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 15513937
[4-[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]oxyacetyl]phenyl] 3-methoxybenzoate
CID 19646025
[2-oxo-2-(propylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748024
(3-methylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748100
(4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 2789121

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of 2-(4-methoxyphenyl)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 22748067) is 2-(4-methoxyphenyl)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for 2-(4-methoxyphenyl)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for 2-(4-methoxyphenyl)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is COc1ccc(CCOC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is ZACTZMOTWVCGMC-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23NO5/c1-14(2)19(23-20(24)17-6-4-5-7-18(17)21(23)25)22(26)28-13-12-15-8-10-16(27-3)11-9-15/h4-11,14,19H,12-13H2,1-3H3/t19-/m1/s1.
What are the key properties of 2-(4-methoxyphenyl)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
2-(4-methoxyphenyl)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 381.43 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 22748067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).