[2-acetyloxy-4-[benzamido(tert-butyl)carbamoyl]phenyl] acetate

C22H24N2O6 — CID 134114626

IUPAC[2-acetyloxy-4-[benzamido(tert-butyl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N(NC(=O)c2ccccc2)C(C)(C)C)cc1OC(C)=O
InChIInChI=1S/C22H24N2O6/c1-14(25)29-18-12-11-17(13-19(18)30-15(2)26)21(28)24(22(3,4)5)23-20(27)16-9-7-6-8-10-16/h6-13H,1-5H3,(H,23,27)
InChIKeyJJBOVUTZHVJGIQ-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.12
Rot. Bonds4

About [2-acetyloxy-4-[benzamido(tert-butyl)carbamoyl]phenyl] acetate

[2-acetyloxy-4-[benzamido(tert-butyl)carbamoyl]phenyl] acetate (PubChem CID 134114626) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is [2-acetyloxy-4-[benzamido(tert-butyl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[benzamido(tert-butyl)carbamoyl]phenyl] acetate
PubChem CID134114626
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name[2-acetyloxy-4-[benzamido(tert-butyl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N(NC(=O)c2ccccc2)C(C)(C)C)cc1OC(C)=O
InChIInChI=1S/C22H24N2O6/c1-14(25)29-18-12-11-17(13-19(18)30-15(2)26)21(28)24(22(3,4)5)23-20(27)16-9-7-6-8-10-16/h6-13H,1-5H3,(H,23,27)
InChIKeyJJBOVUTZHVJGIQ-UHFFFAOYSA-N
XLogP3.12
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N'-benzoyl-N-tert-butyl-3,4-dimethoxybenzohydrazide
CID 23276721
[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl] acetate
CID 19367923
N-tert-butyl-N'-(4-tert-butylbenzoyl)-3-methylbenzohydrazide
CID 70427413
N-tert-butyl-N'-(2-hydroxy-2,2-diphenylacetyl)benzohydrazide
CID 139719107
N'-benzoyl-N-tert-butylpyridine-2-carbohydrazide
CID 15767551
N-tert-butyl-N'-(4-chlorobenzoyl)-3-methoxybenzohydrazide
CID 19368031
N'-benzoyl-N-tert-butyl-2,3,4,5,6-pentafluorobenzohydrazide
CID 23276915
[2-acetyloxy-4-[(tert-butylamino)carbamoyl]phenyl] acetate
CID 134102316
N'-benzoyl-N'-tert-butyl-2-methoxybenzohydrazide
CID 23164410
N-tert-butyl-N'-propanoylbenzohydrazide
CID 57065241
N'-benzoyl-2-bromo-N-tert-butylbenzohydrazide
CID 14626566
N'-tert-butyl-3,5-dimethyl-N'-(3-methylbenzoyl)benzohydrazide
CID 70428537

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[benzamido(tert-butyl)carbamoyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[benzamido(tert-butyl)carbamoyl]phenyl] acetate (CID 134114626) is [2-acetyloxy-4-[benzamido(tert-butyl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[benzamido(tert-butyl)carbamoyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[benzamido(tert-butyl)carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)N(NC(=O)c2ccccc2)C(C)(C)C)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[benzamido(tert-butyl)carbamoyl]phenyl] acetate?
The InChIKey is JJBOVUTZHVJGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-14(25)29-18-12-11-17(13-19(18)30-15(2)26)21(28)24(22(3,4)5)23-20(27)16-9-7-6-8-10-16/h6-13H,1-5H3,(H,23,27).
What are the key properties of [2-acetyloxy-4-[benzamido(tert-butyl)carbamoyl]phenyl] acetate?
[2-acetyloxy-4-[benzamido(tert-butyl)carbamoyl]phenyl] acetate has a molecular weight of 412.44 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[benzamido(tert-butyl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 134114626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).