(1-anilino-1-oxobutan-2-yl) 5-chloro-2-hydroxybenzoate

C17H16ClNO4 — CID 18122281

IUPAC(1-anilino-1-oxobutan-2-yl) 5-chloro-2-hydroxybenzoate
SMILESCCC(OC(=O)c1cc(Cl)ccc1O)C(=O)Nc1ccccc1
InChIInChI=1S/C17H16ClNO4/c1-2-15(16(21)19-12-6-4-3-5-7-12)23-17(22)13-10-11(18)8-9-14(13)20/h3-10,15,20H,2H2,1H3,(H,19,21)
InChIKeyLHEWIFZMYHBXTD-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.62
Rot. Bonds5

About (1-anilino-1-oxobutan-2-yl) 5-chloro-2-hydroxybenzoate

(1-anilino-1-oxobutan-2-yl) 5-chloro-2-hydroxybenzoate (PubChem CID 18122281) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is (1-anilino-1-oxobutan-2-yl) 5-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name(1-anilino-1-oxobutan-2-yl) 5-chloro-2-hydroxybenzoate
PubChem CID18122281
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name(1-anilino-1-oxobutan-2-yl) 5-chloro-2-hydroxybenzoate
SMILESCCC(OC(=O)c1cc(Cl)ccc1O)C(=O)Nc1ccccc1
InChIInChI=1S/C17H16ClNO4/c1-2-15(16(21)19-12-6-4-3-5-7-12)23-17(22)13-10-11(18)8-9-14(13)20/h3-10,15,20H,2H2,1H3,(H,19,21)
InChIKeyLHEWIFZMYHBXTD-UHFFFAOYSA-N
XLogP3.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1-anilino-1-oxobutan-2-yl) 2-(methylamino)benzoate
CID 18122285
(1-anilino-1-oxobutan-2-yl) 2-methylsulfonylbenzoate
CID 18122176
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 7365903
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 42900975
(1-anilino-1-oxobutan-2-yl) 2-amino-3-methylbenzoate
CID 18122534
[1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 23860479
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 8604191
benzhydryl 5-chloro-2-hydroxybenzoate
CID 931900
[(2R)-1-anilino-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7365616
[1-(3-chloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23832070
[1-oxo-1-(4-phenoxyanilino)butan-2-yl] 2-chloropyridine-4-carboxylate
CID 23916266
(1-anilino-1-oxobutan-2-yl) 2-(2-phenylphenyl)acetate
CID 141461347

Frequently Asked Questions

What is the IUPAC name of (1-anilino-1-oxobutan-2-yl) 5-chloro-2-hydroxybenzoate?
The IUPAC name of (1-anilino-1-oxobutan-2-yl) 5-chloro-2-hydroxybenzoate (CID 18122281) is (1-anilino-1-oxobutan-2-yl) 5-chloro-2-hydroxybenzoate.
What is the SMILES notation for (1-anilino-1-oxobutan-2-yl) 5-chloro-2-hydroxybenzoate?
The canonical SMILES for (1-anilino-1-oxobutan-2-yl) 5-chloro-2-hydroxybenzoate is CCC(OC(=O)c1cc(Cl)ccc1O)C(=O)Nc1ccccc1.
What is the InChIKey of (1-anilino-1-oxobutan-2-yl) 5-chloro-2-hydroxybenzoate?
The InChIKey is LHEWIFZMYHBXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-2-15(16(21)19-12-6-4-3-5-7-12)23-17(22)13-10-11(18)8-9-14(13)20/h3-10,15,20H,2H2,1H3,(H,19,21).
What are the key properties of (1-anilino-1-oxobutan-2-yl) 5-chloro-2-hydroxybenzoate?
(1-anilino-1-oxobutan-2-yl) 5-chloro-2-hydroxybenzoate has a molecular weight of 333.77 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anilino-1-oxobutan-2-yl) 5-chloro-2-hydroxybenzoate is sourced from PubChem (CID 18122281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).