methyl 2-[3-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]phenoxy]acetate

C21H20N2O6 — CID 9322235

IUPACmethyl 2-[3-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]phenoxy]acetate
SMILESCCCN1C(=O)c2ccc(C(=O)Nc3cccc(OCC(=O)OC)c3)cc2C1=O
InChIInChI=1S/C21H20N2O6/c1-3-9-23-20(26)16-8-7-13(10-17(16)21(23)27)19(25)22-14-5-4-6-15(11-14)29-12-18(24)28-2/h4-8,10-11H,3,9,12H2,1-2H3,(H,22,25)
InChIKeySZUCRXVVOMESCJ-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.50
Rot. Bonds7

About methyl 2-[3-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]phenoxy]acetate

methyl 2-[3-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]phenoxy]acetate (PubChem CID 9322235) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is methyl 2-[3-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]phenoxy]acetate
PubChem CID9322235
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Namemethyl 2-[3-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]phenoxy]acetate
SMILESCCCN1C(=O)c2ccc(C(=O)Nc3cccc(OCC(=O)OC)c3)cc2C1=O
InChIInChI=1S/C21H20N2O6/c1-3-9-23-20(26)16-8-7-13(10-17(16)21(23)27)19(25)22-14-5-4-6-15(11-14)29-12-18(24)28-2/h4-8,10-11H,3,9,12H2,1-2H3,(H,22,25)
InChIKeySZUCRXVVOMESCJ-UHFFFAOYSA-N
XLogP2.50
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 2598570
3-[[2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 2216673
methyl 2-[3-[(3,5-dimethoxybenzoyl)amino]phenoxy]acetate
CID 973408
N-[3-[(3-cyanophenyl)methoxy]phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 39000943
(3-acetamidophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 8874053
N-(2,4-dimethoxyphenyl)-1,3-dioxo-2-propylisoindole-5-carboxamide
CID 17171775
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(3-ethoxyphenyl)benzamide
CID 60533789
2-[3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]phenoxy]acetic acid
CID 17342168
2-butyl-1,3-dioxo-N-[3-(thiophene-2-carbonylamino)phenyl]isoindole-5-carboxamide
CID 31520702
[3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] propanoate
CID 17342053
methyl 2-[3-[[3-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamoyl]phenoxy]acetate
CID 49033446
2-(3-methoxypropyl)-N-[3-[(2-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 4594385

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]phenoxy]acetate (CID 9322235) is methyl 2-[3-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]phenoxy]acetate is CCCN1C(=O)c2ccc(C(=O)Nc3cccc(OCC(=O)OC)c3)cc2C1=O.
What is the InChIKey of methyl 2-[3-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]phenoxy]acetate?
The InChIKey is SZUCRXVVOMESCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-3-9-23-20(26)16-8-7-13(10-17(16)21(23)27)19(25)22-14-5-4-6-15(11-14)29-12-18(24)28-2/h4-8,10-11H,3,9,12H2,1-2H3,(H,22,25).
What are the key properties of methyl 2-[3-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]phenoxy]acetate?
methyl 2-[3-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]phenoxy]acetate has a molecular weight of 396.40 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]phenoxy]acetate is sourced from PubChem (CID 9322235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).