[3-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] acetate

C21H20N2O5 — CID 1256468

IUPAC[3-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] acetate
SMILESCC(=O)Oc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)c1
InChIInChI=1S/C21H20N2O5/c1-12(2)11-23-20(26)17-8-7-14(9-18(17)21(23)27)19(25)22-15-5-4-6-16(10-15)28-13(3)24/h4-10,12H,11H2,1-3H3,(H,22,25)
InChIKeyDMIOBTQPTMPHKY-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.12
Rot. Bonds5

About [3-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] acetate

[3-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] acetate (PubChem CID 1256468) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [3-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] acetate.

Molecular Properties

Compound Name[3-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] acetate
PubChem CID1256468
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[3-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] acetate
SMILESCC(=O)Oc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)c1
InChIInChI=1S/C21H20N2O5/c1-12(2)11-23-20(26)17-8-7-14(9-18(17)21(23)27)19(25)22-15-5-4-6-16(10-15)28-13(3)24/h4-10,12H,11H2,1-3H3,(H,22,25)
InChIKeyDMIOBTQPTMPHKY-UHFFFAOYSA-N
XLogP3.12
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] acetate?
The IUPAC name of [3-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] acetate (CID 1256468) is [3-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] acetate.
What is the SMILES notation for [3-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] acetate?
The canonical SMILES for [3-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] acetate is CC(=O)Oc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)c1.
What is the InChIKey of [3-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] acetate?
The InChIKey is DMIOBTQPTMPHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-12(2)11-23-20(26)17-8-7-14(9-18(17)21(23)27)19(25)22-15-5-4-6-16(10-15)28-13(3)24/h4-10,12H,11H2,1-3H3,(H,22,25).
What are the key properties of [3-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] acetate?
[3-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] acetate has a molecular weight of 380.40 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] acetate is sourced from PubChem (CID 1256468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).