[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-fluoro-4-methylbenzoate

C20H20FNO4 — CID 9386942

IUPAC[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(C)c(F)c2)cc1
InChIInChI=1S/C20H20FNO4/c1-3-4-19(24)22-16-9-7-14(8-10-16)18(23)12-26-20(25)15-6-5-13(2)17(21)11-15/h5-11H,3-4,12H2,1-2H3,(H,22,24)
InChIKeyKFYZSIHOWQAGSP-UHFFFAOYSA-N
MW357.38 g/mol
LogP3.91
Rot. Bonds7

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

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-fluoro-4-methylbenzoate (PubChem CID 9386942) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-fluoro-4-methylbenzoate
PubChem CID9386942
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(C)c(F)c2)cc1
InChIInChI=1S/C20H20FNO4/c1-3-4-19(24)22-16-9-7-14(8-10-16)18(23)12-26-20(25)15-6-5-13(2)17(21)11-15/h5-11H,3-4,12H2,1-2H3,(H,22,24)
InChIKeyKFYZSIHOWQAGSP-UHFFFAOYSA-N
XLogP3.91
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7560345
[2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386578
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664205
[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-(3,4-diethoxyanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386855
[2-(4-acetamidophenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708822
[2-(3-fluoroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386670
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-fluoro-4-methylbenzoate
CID 40678642

Frequently Asked Questions

What is the IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-fluoro-4-methylbenzoate (CID 9386942) is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-fluoro-4-methylbenzoate is CCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(C)c(F)c2)cc1.
What is the InChIKey of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The InChIKey is KFYZSIHOWQAGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-3-4-19(24)22-16-9-7-14(8-10-16)18(23)12-26-20(25)15-6-5-13(2)17(21)11-15/h5-11H,3-4,12H2,1-2H3,(H,22,24).
What are the key properties of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-fluoro-4-methylbenzoate has a molecular weight of 357.38 g/mol, XLogP of 3.91, 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-fluoro-4-methylbenzoate is sourced from PubChem (CID 9386942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).