(2-oxo-2-propan-2-yloxyethyl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate

C22H21NO7 — CID 27026924

IUPAC(2-oxo-2-propan-2-yloxyethyl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)OC(C)C
InChIInChI=1S/C22H21NO7/c1-13(2)30-19(24)12-29-22(27)17-10-14(8-9-18(17)28-3)11-23-20(25)15-6-4-5-7-16(15)21(23)26/h4-10,13H,11-12H2,1-3H3
InChIKeyKSEIBMHXPRXMGX-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.60
Rot. Bonds7

About (2-oxo-2-propan-2-yloxyethyl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate

(2-oxo-2-propan-2-yloxyethyl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate (PubChem CID 27026924) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is (2-oxo-2-propan-2-yloxyethyl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate.

Molecular Properties

Compound Name(2-oxo-2-propan-2-yloxyethyl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
PubChem CID27026924
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Name(2-oxo-2-propan-2-yloxyethyl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)OC(C)C
InChIInChI=1S/C22H21NO7/c1-13(2)30-19(24)12-29-22(27)17-10-14(8-9-18(17)28-3)11-23-20(25)15-6-4-5-7-16(15)21(23)26/h4-10,13H,11-12H2,1-3H3
InChIKeyKSEIBMHXPRXMGX-UHFFFAOYSA-N
XLogP2.60
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methylprop-2-enyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 18098564
2-methoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 46541751
[2-(3-methylbutylamino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 2667813
[2-(2-methoxyphenyl)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 35874107
2-ethoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 24518441
[2-(3-fluoroanilino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 2667788
(2-cyanophenyl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 3379402
(1-methoxy-1-oxopropan-2-yl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 16569725
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 55328388
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 2667928
[2-(3-methylbutylamino)-2-oxoethyl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoate
CID 2691586
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 55458253

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-propan-2-yloxyethyl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
The IUPAC name of (2-oxo-2-propan-2-yloxyethyl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate (CID 27026924) is (2-oxo-2-propan-2-yloxyethyl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate.
What is the SMILES notation for (2-oxo-2-propan-2-yloxyethyl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
The canonical SMILES for (2-oxo-2-propan-2-yloxyethyl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate is COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)OC(C)C.
What is the InChIKey of (2-oxo-2-propan-2-yloxyethyl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
The InChIKey is KSEIBMHXPRXMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7/c1-13(2)30-19(24)12-29-22(27)17-10-14(8-9-18(17)28-3)11-23-20(25)15-6-4-5-7-16(15)21(23)26/h4-10,13H,11-12H2,1-3H3.
What are the key properties of (2-oxo-2-propan-2-yloxyethyl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate?
(2-oxo-2-propan-2-yloxyethyl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate has a molecular weight of 411.41 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-propan-2-yloxyethyl) 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate is sourced from PubChem (CID 27026924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).