[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate

C17H16ClNO4 — CID 7365903

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(Cl)ccc2O)cc1
InChIInChI=1S/C17H16ClNO4/c1-10-3-6-13(7-4-10)19-16(21)11(2)23-17(22)14-9-12(18)5-8-15(14)20/h3-9,11,20H,1-2H3,(H,19,21)/t11-/m0/s1
InChIKeyYECOIIWAYYKULE-NSHDSACASA-N
MW333.77 g/mol
LogP3.54
Rot. Bonds4

About [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate (PubChem CID 7365903) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
PubChem CID7365903
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(Cl)ccc2O)cc1
InChIInChI=1S/C17H16ClNO4/c1-10-3-6-13(7-4-10)19-16(21)11(2)23-17(22)14-9-12(18)5-8-15(14)20/h3-9,11,20H,1-2H3,(H,19,21)/t11-/m0/s1
InChIKeyYECOIIWAYYKULE-NSHDSACASA-N
XLogP3.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 42900975
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568149
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 7429785
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7864414
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 7771423
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 7771425
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567606
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 8604191
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7581899
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 16512111
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620465
[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958786

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate (CID 7365903) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate is Cc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(Cl)ccc2O)cc1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate?
The InChIKey is YECOIIWAYYKULE-NSHDSACASA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-10-3-6-13(7-4-10)19-16(21)11(2)23-17(22)14-9-12(18)5-8-15(14)20/h3-9,11,20H,1-2H3,(H,19,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate has a molecular weight of 333.77 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate is sourced from PubChem (CID 7365903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).