(2-methoxy-5-methylphenyl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

C21H21NO5 — CID 55386366

IUPAC(2-methoxy-5-methylphenyl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCOc1ccc(C)cc1COC(=O)CCN1C(=O)c2ccc(C)cc2C1=O
InChIInChI=1S/C21H21NO5/c1-13-5-7-18(26-3)15(10-13)12-27-19(23)8-9-22-20(24)16-6-4-14(2)11-17(16)21(22)25/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyFDHXSIGKWYHILK-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.04
Rot. Bonds6

About (2-methoxy-5-methylphenyl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

(2-methoxy-5-methylphenyl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 55386366) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is (2-methoxy-5-methylphenyl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(2-methoxy-5-methylphenyl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID55386366
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name(2-methoxy-5-methylphenyl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCOc1ccc(C)cc1COC(=O)CCN1C(=O)c2ccc(C)cc2C1=O
InChIInChI=1S/C21H21NO5/c1-13-5-7-18(26-3)15(10-13)12-27-19(23)8-9-22-20(24)16-6-4-14(2)11-17(16)21(22)25/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyFDHXSIGKWYHILK-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
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

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30792260
N-(2-methoxy-5-methylphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30430739
[3-(trifluoromethyl)phenyl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816578
(7-ethyl-2-oxochromen-4-yl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55375258
(1-amino-1-oxopropan-2-yl) 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816779
(1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816811
(4-chlorophenyl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816411
1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30392200
[(E)-3-phenylprop-2-enyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816496
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55533914
N-(3,4-dimethoxyphenyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 27537877
N-methoxy-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 33101149

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-methylphenyl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (2-methoxy-5-methylphenyl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (CID 55386366) is (2-methoxy-5-methylphenyl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (2-methoxy-5-methylphenyl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (2-methoxy-5-methylphenyl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is COc1ccc(C)cc1COC(=O)CCN1C(=O)c2ccc(C)cc2C1=O.
What is the InChIKey of (2-methoxy-5-methylphenyl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is FDHXSIGKWYHILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-13-5-7-18(26-3)15(10-13)12-27-19(23)8-9-22-20(24)16-6-4-14(2)11-17(16)21(22)25/h4-7,10-11H,8-9,12H2,1-3H3.
What are the key properties of (2-methoxy-5-methylphenyl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
(2-methoxy-5-methylphenyl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 367.40 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-methylphenyl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 55386366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).