methyl 2-[4-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetate

C24H18N2O6 — CID 4581069

IUPACmethyl 2-[4-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C24H18N2O6/c1-31-21(27)14-32-18-12-8-16(9-13-18)25-22(28)15-6-10-17(11-7-15)26-23(29)19-4-2-3-5-20(19)24(26)30/h2-13H,14H2,1H3,(H,25,28)
InChIKeyNPXKMDICMVDOEG-UHFFFAOYSA-N
MW430.42 g/mol
LogP3.29
Rot. Bonds6

About methyl 2-[4-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetate

methyl 2-[4-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetate (PubChem CID 4581069) has the molecular formula C24H18N2O6 and a molecular weight of 430.42 g/mol. Its IUPAC name is methyl 2-[4-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetate
PubChem CID4581069
Molecular FormulaC24H18N2O6
Molecular Weight430.42 g/mol
Exact Mass430.12
IUPAC Namemethyl 2-[4-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C24H18N2O6/c1-31-21(27)14-32-18-12-8-16(9-13-18)25-22(28)15-6-10-17(11-7-15)26-23(29)19-4-2-3-5-20(19)24(26)30/h2-13H,14H2,1H3,(H,25,28)
InChIKeyNPXKMDICMVDOEG-UHFFFAOYSA-N
XLogP3.29
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 53.29
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

methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate
CID 998530
4-(1,3-dioxoisoindol-2-yl)-N-(4-ethylphenyl)benzamide
CID 1188829
N-(3,5-dimethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 9096856
4-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzamide
CID 1162393
4-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)benzamide
CID 1068099
4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(4-methoxyphenyl)benzamide
CID 1354596
methyl 2-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate
CID 9324085
2-[4-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenoxy]acetic acid
CID 17172389
N-[4-(cyanomethyl)phenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 9260093
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide
CID 3956330
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(4-methoxyphenoxy)acetate
CID 19179597
N-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-4-methylbenzamide
CID 113082913

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetate (CID 4581069) is methyl 2-[4-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetate is COC(=O)COc1ccc(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of methyl 2-[4-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetate?
The InChIKey is NPXKMDICMVDOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O6/c1-31-21(27)14-32-18-12-8-16(9-13-18)25-22(28)15-6-10-17(11-7-15)26-23(29)19-4-2-3-5-20(19)24(26)30/h2-13H,14H2,1H3,(H,25,28).
What are the key properties of methyl 2-[4-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetate?
methyl 2-[4-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetate has a molecular weight of 430.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetate is sourced from PubChem (CID 4581069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).