methyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]-2-methylpropanoate

C21H21NO5 — CID 56945268

IUPACmethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Oc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H21NO5/c1-21(2,20(25)26-3)27-15-10-8-14(9-11-15)12-13-22-18(23)16-6-4-5-7-17(16)19(22)24/h4-11H,12-13H2,1-3H3
InChIKeySXVPKPQVLVDAAR-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.86
Rot. Bonds6

About methyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]-2-methylpropanoate

methyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]-2-methylpropanoate (PubChem CID 56945268) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is methyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]-2-methylpropanoate
PubChem CID56945268
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namemethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Oc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H21NO5/c1-21(2,20(25)26-3)27-15-10-8-14(9-11-15)12-13-22-18(23)16-6-4-5-7-17(16)19(22)24/h4-11H,12-13H2,1-3H3
InChIKeySXVPKPQVLVDAAR-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
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

[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 4-methoxybenzoate
CID 7212632
2-[2-(4-phenoxyphenyl)ethyl]isoindole-1,3-dione
CID 57228400
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 2-(4-tert-butylphenoxy)acetate
CID 1179074
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 3-methylbenzoate
CID 1194995
4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]butanoic acid
CID 11725612
2-[2-(4-aminophenyl)ethyl]isoindole-1,3-dione
CID 10849371
2-[2-(4-sulfanylphenyl)ethyl]isoindole-1,3-dione
CID 53469378
2-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 699193
(2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid
CID 68954998
3-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 51155126
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2240303
tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]propanoate
CID 69213221

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]-2-methylpropanoate?
The IUPAC name of methyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]-2-methylpropanoate (CID 56945268) is methyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]-2-methylpropanoate is COC(=O)C(C)(C)Oc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of methyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]-2-methylpropanoate?
The InChIKey is SXVPKPQVLVDAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-21(2,20(25)26-3)27-15-10-8-14(9-11-15)12-13-22-18(23)16-6-4-5-7-17(16)19(22)24/h4-11H,12-13H2,1-3H3.
What are the key properties of methyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]-2-methylpropanoate?
methyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]-2-methylpropanoate has a molecular weight of 367.40 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 56945268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).