2-(2-methylphenoxy)ethyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

C21H21NO5 — CID 46816513

IUPAC2-(2-methylphenoxy)ethyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc2c(c1)C(=O)N(C(C)C(=O)OCCOc1ccccc1C)C2=O
InChIInChI=1S/C21H21NO5/c1-13-8-9-16-17(12-13)20(24)22(19(16)23)15(3)21(25)27-11-10-26-18-7-5-4-6-14(18)2/h4-9,12,15H,10-11H2,1-3H3
InChIKeyUZFBVRCVIQSACC-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.91
Rot. Bonds6

About 2-(2-methylphenoxy)ethyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

2-(2-methylphenoxy)ethyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 46816513) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-(2-methylphenoxy)ethyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name2-(2-methylphenoxy)ethyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID46816513
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name2-(2-methylphenoxy)ethyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc2c(c1)C(=O)N(C(C)C(=O)OCCOc1ccccc1C)C2=O
InChIInChI=1S/C21H21NO5/c1-13-8-9-16-17(12-13)20(24)22(19(16)23)15(3)21(25)27-11-10-26-18-7-5-4-6-14(18)2/h4-9,12,15H,10-11H2,1-3H3
InChIKeyUZFBVRCVIQSACC-UHFFFAOYSA-N
XLogP2.91
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.91
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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Related Compounds

2-(2-chlorophenoxy)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596864
2-(2-methylphenoxy)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324174
2-(3-bromophenoxy)ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596880
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816430
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816388
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55375241
(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2788098
[2-(2,4-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1182293
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46527236
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816747
[1-(N-methylanilino)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55375293
2-methylsulfanylethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 102250503

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)ethyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of 2-(2-methylphenoxy)ethyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (CID 46816513) is 2-(2-methylphenoxy)ethyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for 2-(2-methylphenoxy)ethyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for 2-(2-methylphenoxy)ethyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is Cc1ccc2c(c1)C(=O)N(C(C)C(=O)OCCOc1ccccc1C)C2=O.
What is the InChIKey of 2-(2-methylphenoxy)ethyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is UZFBVRCVIQSACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-13-8-9-16-17(12-13)20(24)22(19(16)23)15(3)21(25)27-11-10-26-18-7-5-4-6-14(18)2/h4-9,12,15H,10-11H2,1-3H3.
What are the key properties of 2-(2-methylphenoxy)ethyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
2-(2-methylphenoxy)ethyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 367.40 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)ethyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 46816513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).