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

C16H14FNO4 — CID 2628078

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cccc(O)c2)cc1F
InChIInChI=1S/C16H14FNO4/c1-10-5-6-12(8-14(10)17)18-15(20)9-22-16(21)11-3-2-4-13(19)7-11/h2-8,19H,9H2,1H3,(H,18,20)
InChIKeyUDEMTNNKYUTOFS-UHFFFAOYSA-N
MW303.29 g/mol
LogP2.64
Rot. Bonds4

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

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hydroxybenzoate (PubChem CID 2628078) has the molecular formula C16H14FNO4 and a molecular weight of 303.29 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hydroxybenzoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
PubChem CID2628078
Molecular FormulaC16H14FNO4
Molecular Weight303.29 g/mol
Exact Mass303.09
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cccc(O)c2)cc1F
InChIInChI=1S/C16H14FNO4/c1-10-5-6-12(8-14(10)17)18-15(20)9-22-16(21)11-3-2-4-13(19)7-11/h2-8,19H,9H2,1H3,(H,18,20)
InChIKeyUDEMTNNKYUTOFS-UHFFFAOYSA-N
XLogP2.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860713
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate
CID 2562809
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate
CID 2495357
[2-(3-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628228
[2-(3-fluoroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386670
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628769
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386525
[2-(3-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386505
[2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386578
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519085
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706593
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628830

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hydroxybenzoate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hydroxybenzoate (CID 2628078) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hydroxybenzoate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hydroxybenzoate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hydroxybenzoate is Cc1ccc(NC(=O)COC(=O)c2cccc(O)c2)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hydroxybenzoate?
The InChIKey is UDEMTNNKYUTOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO4/c1-10-5-6-12(8-14(10)17)18-15(20)9-22-16(21)11-3-2-4-13(19)7-11/h2-8,19H,9H2,1H3,(H,18,20).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hydroxybenzoate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hydroxybenzoate has a molecular weight of 303.29 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 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-hydroxybenzoate is sourced from PubChem (CID 2628078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).