[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate

C18H16FNO4 — CID 46860713

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate
SMILESCC(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)c1
InChIInChI=1S/C18H16FNO4/c1-11-6-7-15(9-16(11)19)20-17(22)10-24-18(23)14-5-3-4-13(8-14)12(2)21/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyYEJSXDVPFOHXNF-UHFFFAOYSA-N
MW329.33 g/mol
LogP3.13
Rot. Bonds5

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate (PubChem CID 46860713) has the molecular formula C18H16FNO4 and a molecular weight of 329.33 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate
PubChem CID46860713
Molecular FormulaC18H16FNO4
Molecular Weight329.33 g/mol
Exact Mass329.11
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate
SMILESCC(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)c1
InChIInChI=1S/C18H16FNO4/c1-11-6-7-15(9-16(11)19)20-17(22)10-24-18(23)14-5-3-4-13(8-14)12(2)21/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyYEJSXDVPFOHXNF-UHFFFAOYSA-N
XLogP3.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate
CID 2562809
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628078
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate
CID 2495357
[2-(3-fluoroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386670
(2-anilino-2-oxoethyl) 3-acetylbenzoate
CID 46860675
3-O-[2-(3,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860616
[2-(3-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386505
[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
[2-(4-acetylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 2427007
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582184
[2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386578
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519085

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate (CID 46860713) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate is CC(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)c1.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate?
The InChIKey is YEJSXDVPFOHXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4/c1-11-6-7-15(9-16(11)19)20-17(22)10-24-18(23)14-5-3-4-13(8-14)12(2)21/h3-9H,10H2,1-2H3,(H,20,22).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate has a molecular weight of 329.33 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate is sourced from PubChem (CID 46860713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).