[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate

C21H23NO4 — CID 7971861

IUPAC[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)cc1
InChIInChI=1S/C21H23NO4/c1-14(2)12-20(24)22-18-10-8-16(9-11-18)19(23)13-26-21(25)17-6-4-15(3)5-7-17/h4-11,14H,12-13H2,1-3H3,(H,22,24)
InChIKeyZGFGSVNYSSLECO-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.02
Rot. Bonds7

About [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate (PubChem CID 7971861) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate
PubChem CID7971861
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)cc1
InChIInChI=1S/C21H23NO4/c1-14(2)12-20(24)22-18-10-8-16(9-11-18)19(23)13-26-21(25)17-6-4-15(3)5-7-17/h4-11,14H,12-13H2,1-3H3,(H,22,24)
InChIKeyZGFGSVNYSSLECO-UHFFFAOYSA-N
XLogP4.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-chlorobenzoate
CID 7797215
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808244
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-methylbenzoate
CID 7971864
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] furan-3-carboxylate
CID 46648836
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7988018
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate
CID 7663009
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7760486
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9065062
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8983066
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 42985823
cis-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020252
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 46826151

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate?
The IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate (CID 7971861) is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate.
What is the SMILES notation for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate?
The canonical SMILES for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)cc1.
What is the InChIKey of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate?
The InChIKey is ZGFGSVNYSSLECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14(2)12-20(24)22-18-10-8-16(9-11-18)19(23)13-26-21(25)17-6-4-15(3)5-7-17/h4-11,14H,12-13H2,1-3H3,(H,22,24).
What are the key properties of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate?
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate has a molecular weight of 353.42 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate is sourced from PubChem (CID 7971861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).