[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate

C21H23NO4 — CID 7560345

IUPAC[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C21H23NO4/c1-4-5-20(24)22-18-10-8-16(9-11-18)19(23)13-26-21(25)17-7-6-14(2)15(3)12-17/h6-12H,4-5,13H2,1-3H3,(H,22,24)
InChIKeyQTABZBKYHQUDPA-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.08
Rot. Bonds7

About [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate (PubChem CID 7560345) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate
PubChem CID7560345
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C21H23NO4/c1-4-5-20(24)22-18-10-8-16(9-11-18)19(23)13-26-21(25)17-7-6-14(2)15(3)12-17/h6-12H,4-5,13H2,1-3H3,(H,22,24)
InChIKeyQTABZBKYHQUDPA-UHFFFAOYSA-N
XLogP4.08
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 ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386942
[2-(4-acetamidophenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708822
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-iodobenzoate
CID 46805683
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7560559
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 46805056
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 16556641
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 43023467
(2-anilino-2-oxoethyl) 3,4-dimethylbenzoate
CID 725026
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7433080
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-methoxybenzoate
CID 7560736
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7488074
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 3-hydroxybenzoate
CID 7790011

Frequently Asked Questions

What is the IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate?
The IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate (CID 7560345) is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate.
What is the SMILES notation for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate?
The canonical SMILES for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate is CCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate?
The InChIKey is QTABZBKYHQUDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-4-5-20(24)22-18-10-8-16(9-11-18)19(23)13-26-21(25)17-7-6-14(2)15(3)12-17/h6-12H,4-5,13H2,1-3H3,(H,22,24).
What are the key properties of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate?
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate has a molecular weight of 353.42 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate is sourced from PubChem (CID 7560345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).