[3-[[2-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate

C28H25N3O6 — CID 108928011

IUPAC[3-[[2-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccccc2NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)c1
InChIInChI=1S/C28H25N3O6/c1-16(32)37-19-9-7-8-17(14-19)24(33)29-22-10-5-6-11-23(22)30-25(34)18-12-13-20-21(15-18)27(36)31(26(20)35)28(2,3)4/h5-15H,1-4H3,(H,29,33)(H,30,34)
InChIKeyBXVINYACCVBDII-UHFFFAOYSA-N
MW499.52 g/mol
LogP4.51
Rot. Bonds5

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

[3-[[2-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108928011) has the molecular formula C28H25N3O6 and a molecular weight of 499.52 g/mol. Its IUPAC name is [3-[[2-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[2-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate
PubChem CID108928011
Molecular FormulaC28H25N3O6
Molecular Weight499.52 g/mol
Exact Mass499.17
IUPAC Name[3-[[2-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccccc2NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)c1
InChIInChI=1S/C28H25N3O6/c1-16(32)37-19-9-7-8-17(14-19)24(33)29-22-10-5-6-11-23(22)30-25(34)18-12-13-20-21(15-18)27(36)31(26(20)35)28(2,3)4/h5-15H,1-4H3,(H,29,33)(H,30,34)
InChIKeyBXVINYACCVBDII-UHFFFAOYSA-N
XLogP4.51
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 54.51
H-Bond Donors ≤ 52
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

[3-[[3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929018
[3-[[2-[(4-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927976
[3-[5-[(2-hydroxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate
CID 1342600
[3-[[2-[(3-acetamidobenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108928042
[3-[[2-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108928052
[3-[[2-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928633
2-tert-butyl-N-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 2265071
[3-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927978
[3-[[2-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108928061
N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide
CID 108540436
[3-[[2-[(4-fluorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928571
2-tert-butyl-1,3-dioxo-N-[2-[(2-phenoxyacetyl)amino]ethyl]isoindole-5-carboxamide
CID 108540451

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[2-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate (CID 108928011) is [3-[[2-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[2-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[2-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2ccccc2NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)c1.
What is the InChIKey of [3-[[2-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is BXVINYACCVBDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O6/c1-16(32)37-19-9-7-8-17(14-19)24(33)29-22-10-5-6-11-23(22)30-25(34)18-12-13-20-21(15-18)27(36)31(26(20)35)28(2,3)4/h5-15H,1-4H3,(H,29,33)(H,30,34).
What are the key properties of [3-[[2-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate?
[3-[[2-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 499.52 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108928011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).