[4-(N-acetylanilino)-2,6-di(propan-2-yl)phenyl] acetate

C22H27NO3 — CID 539183

IUPAC[4-(N-acetylanilino)-2,6-di(propan-2-yl)phenyl] acetate
SMILESCC(=O)Oc1c(C(C)C)cc(N(C(C)=O)c2ccccc2)cc1C(C)C
InChIInChI=1S/C22H27NO3/c1-14(2)20-12-19(13-21(15(3)4)22(20)26-17(6)25)23(16(5)24)18-10-8-7-9-11-18/h7-15H,1-6H3
InChIKeyUMFWAURYJZMWGE-UHFFFAOYSA-N
MW353.46 g/mol
LogP5.54
Rot. Bonds5

About [4-(N-acetylanilino)-2,6-di(propan-2-yl)phenyl] acetate

[4-(N-acetylanilino)-2,6-di(propan-2-yl)phenyl] acetate (PubChem CID 539183) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [4-(N-acetylanilino)-2,6-di(propan-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(N-acetylanilino)-2,6-di(propan-2-yl)phenyl] acetate
PubChem CID539183
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[4-(N-acetylanilino)-2,6-di(propan-2-yl)phenyl] acetate
SMILESCC(=O)Oc1c(C(C)C)cc(N(C(C)=O)c2ccccc2)cc1C(C)C
InChIInChI=1S/C22H27NO3/c1-14(2)20-12-19(13-21(15(3)4)22(20)26-17(6)25)23(16(5)24)18-10-8-7-9-11-18/h7-15H,1-6H3
InChIKeyUMFWAURYJZMWGE-UHFFFAOYSA-N
XLogP5.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(N-acetylanilino)-2,6-di(propan-2-yl)phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(N-acetylanilino)-2,6-di(propan-2-yl)phenyl] acetate?
The IUPAC name of [4-(N-acetylanilino)-2,6-di(propan-2-yl)phenyl] acetate (CID 539183) is [4-(N-acetylanilino)-2,6-di(propan-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(N-acetylanilino)-2,6-di(propan-2-yl)phenyl] acetate?
The canonical SMILES for [4-(N-acetylanilino)-2,6-di(propan-2-yl)phenyl] acetate is CC(=O)Oc1c(C(C)C)cc(N(C(C)=O)c2ccccc2)cc1C(C)C.
What is the InChIKey of [4-(N-acetylanilino)-2,6-di(propan-2-yl)phenyl] acetate?
The InChIKey is UMFWAURYJZMWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-14(2)20-12-19(13-21(15(3)4)22(20)26-17(6)25)23(16(5)24)18-10-8-7-9-11-18/h7-15H,1-6H3.
What are the key properties of [4-(N-acetylanilino)-2,6-di(propan-2-yl)phenyl] acetate?
[4-(N-acetylanilino)-2,6-di(propan-2-yl)phenyl] acetate has a molecular weight of 353.46 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-acetylanilino)-2,6-di(propan-2-yl)phenyl] acetate is sourced from PubChem (CID 539183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).