[2-(propanoylamino)phenyl] 4-tert-butylbenzoate

C20H23NO3 — CID 4954848

IUPAC[2-(propanoylamino)phenyl] 4-tert-butylbenzoate
SMILESCCC(=O)Nc1ccccc1OC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H23NO3/c1-5-18(22)21-16-8-6-7-9-17(16)24-19(23)14-10-12-15(13-11-14)20(2,3)4/h6-13H,5H2,1-4H3,(H,21,22)
InChIKeyNJVWMCVDNGMWQU-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.55
Rot. Bonds4

About [2-(propanoylamino)phenyl] 4-tert-butylbenzoate

[2-(propanoylamino)phenyl] 4-tert-butylbenzoate (PubChem CID 4954848) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is [2-(propanoylamino)phenyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-(propanoylamino)phenyl] 4-tert-butylbenzoate
PubChem CID4954848
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name[2-(propanoylamino)phenyl] 4-tert-butylbenzoate
SMILESCCC(=O)Nc1ccccc1OC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H23NO3/c1-5-18(22)21-16-8-6-7-9-17(16)24-19(23)14-10-12-15(13-11-14)20(2,3)4/h6-13H,5H2,1-4H3,(H,21,22)
InChIKeyNJVWMCVDNGMWQU-UHFFFAOYSA-N
XLogP4.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(propanoylamino)phenyl] 4-phenylbenzoate
CID 4954825
[2-(propanoylamino)phenyl] 3-iodo-4-methylbenzoate
CID 4954849
[2-(propanoylamino)phenyl] furan-2-carboxylate
CID 23010896
[2-(2-methylbutanoylamino)phenyl] benzoate
CID 59817164
[2-(2-acetylanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2631779
(2,3-dimethylphenyl) 4-tert-butylbenzoate
CID 4927352
N-(2-butoxyphenyl)propanamide
CID 15943029
[2-(propanoylamino)phenyl] methanesulfonate
CID 117063581
phenyl 4-tert-butylbenzoate
CID 733785
4-tert-butyl-N-(2-phenoxyphenyl)benzamide
CID 903986
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2365150
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2365149

Frequently Asked Questions

What is the IUPAC name of [2-(propanoylamino)phenyl] 4-tert-butylbenzoate?
The IUPAC name of [2-(propanoylamino)phenyl] 4-tert-butylbenzoate (CID 4954848) is [2-(propanoylamino)phenyl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-(propanoylamino)phenyl] 4-tert-butylbenzoate?
The canonical SMILES for [2-(propanoylamino)phenyl] 4-tert-butylbenzoate is CCC(=O)Nc1ccccc1OC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-(propanoylamino)phenyl] 4-tert-butylbenzoate?
The InChIKey is NJVWMCVDNGMWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-5-18(22)21-16-8-6-7-9-17(16)24-19(23)14-10-12-15(13-11-14)20(2,3)4/h6-13H,5H2,1-4H3,(H,21,22).
What are the key properties of [2-(propanoylamino)phenyl] 4-tert-butylbenzoate?
[2-(propanoylamino)phenyl] 4-tert-butylbenzoate has a molecular weight of 325.41 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(propanoylamino)phenyl] 4-tert-butylbenzoate is sourced from PubChem (CID 4954848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).