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

C22H23NO5 — CID 22748040

IUPAC2-(4-methylphenoxy)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCc1ccc(OCCOC(=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)28-13-12-27-16-10-8-15(3)9-11-16/h4-11,14,19H,12-13H2,1-3H3/t19-/m1/s1
InChIKeyUPRBCJWYPBBMSJ-LJQANCHMSA-N
MW381.43 g/mol
LogP3.24
Rot. Bonds7

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

2-(4-methylphenoxy)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 22748040) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name2-(4-methylphenoxy)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID22748040
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name2-(4-methylphenoxy)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCc1ccc(OCCOC(=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)28-13-12-27-16-10-8-15(3)9-11-16/h4-11,14,19H,12-13H2,1-3H3/t19-/m1/s1
InChIKeyUPRBCJWYPBBMSJ-LJQANCHMSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of 2-(4-methylphenoxy)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 22748040) is 2-(4-methylphenoxy)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for 2-(4-methylphenoxy)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for 2-(4-methylphenoxy)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is Cc1ccc(OCCOC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-methylphenoxy)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is UPRBCJWYPBBMSJ-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)28-13-12-27-16-10-8-15(3)9-11-16/h4-11,14,19H,12-13H2,1-3H3/t19-/m1/s1.
What are the key properties of 2-(4-methylphenoxy)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
2-(4-methylphenoxy)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 381.43 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 22748040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).