[3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] propanoate

C25H20N2O6 — CID 17342053

IUPAC[3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2OC)C3=O)c1
InChIInChI=1S/C25H20N2O6/c1-3-22(28)33-17-8-6-7-16(14-17)26-23(29)15-11-12-18-19(13-15)25(31)27(24(18)30)20-9-4-5-10-21(20)32-2/h4-14H,3H2,1-2H3,(H,26,29)
InChIKeySDXANERIALUFNV-UHFFFAOYSA-N
MW444.44 g/mol
LogP4.06
Rot. Bonds6

About [3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] propanoate

[3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] propanoate (PubChem CID 17342053) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is [3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] propanoate.

Molecular Properties

Compound Name[3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] propanoate
PubChem CID17342053
Molecular FormulaC25H20N2O6
Molecular Weight444.44 g/mol
Exact Mass444.13
IUPAC Name[3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2OC)C3=O)c1
InChIInChI=1S/C25H20N2O6/c1-3-22(28)33-17-8-6-7-16(14-17)26-23(29)15-11-12-18-19(13-15)25(31)27(24(18)30)20-9-4-5-10-21(20)32-2/h4-14H,3H2,1-2H3,(H,26,29)
InChIKeySDXANERIALUFNV-UHFFFAOYSA-N
XLogP4.06
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
CID 4114720
N-(4-hydroxyphenyl)-2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1271218
[3-[(3,4-dichlorobenzoyl)amino]phenyl] propanoate
CID 17341925
[2-(3-methoxyphenyl)-2-oxoethyl] 2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1323928
methyl 2-[3-[(1,3-dioxo-2-propylisoindole-5-carbonyl)amino]phenoxy]acetate
CID 9322235
3,4-dichloro-N-[4-(1,3-dioxoisoindol-2-yl)-3-methoxyphenyl]benzamide
CID 22781355
N-(2-methoxyphenyl)-2-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 1117009
N-[4-(2-methoxyphenoxy)phenyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 27901826
2-(2,5-dimethylphenyl)-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 40589292
N-(5-bromo-2-pyridinyl)-2-(2-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 17342266
2-(2-chlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108768461
N-(4-hydroxyphenyl)-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1364800

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] propanoate?
The IUPAC name of [3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] propanoate (CID 17342053) is [3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] propanoate.
What is the SMILES notation for [3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] propanoate?
The canonical SMILES for [3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] propanoate is CCC(=O)Oc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2OC)C3=O)c1.
What is the InChIKey of [3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] propanoate?
The InChIKey is SDXANERIALUFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O6/c1-3-22(28)33-17-8-6-7-16(14-17)26-23(29)15-11-12-18-19(13-15)25(31)27(24(18)30)20-9-4-5-10-21(20)32-2/h4-14H,3H2,1-2H3,(H,26,29).
What are the key properties of [3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] propanoate?
[3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] propanoate has a molecular weight of 444.44 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] propanoate is sourced from PubChem (CID 17342053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).