[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate

C17H16ClNO4 — CID 2651761

IUPAC[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2)c1O
InChIInChI=1S/C17H16ClNO4/c1-10-4-3-5-14(15(10)20)17(22)23-11(2)16(21)19-13-8-6-12(18)7-9-13/h3-9,11,20H,1-2H3,(H,19,21)/t11-/m0/s1
InChIKeyHRIHEIZVGVXSAI-NSHDSACASA-N
MW333.77 g/mol
LogP3.54
Rot. Bonds4

About [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate (PubChem CID 2651761) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
PubChem CID2651761
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2)c1O
InChIInChI=1S/C17H16ClNO4/c1-10-4-3-5-14(15(10)20)17(22)23-11(2)16(21)19-13-8-6-12(18)7-9-13/h3-9,11,20H,1-2H3,(H,19,21)/t11-/m0/s1
InChIKeyHRIHEIZVGVXSAI-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

[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7840552
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,3-dichlorobenzoate
CID 7722742
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8815234
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-3-methylbenzoate
CID 16530388
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7840536
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2534576
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8815137
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568149
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 2502378
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 41103066
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 97066649
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7765207

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate?
The IUPAC name of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate (CID 2651761) is [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate is Cc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2)c1O.
What is the InChIKey of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate?
The InChIKey is HRIHEIZVGVXSAI-NSHDSACASA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-10-4-3-5-14(15(10)20)17(22)23-11(2)16(21)19-13-8-6-12(18)7-9-13/h3-9,11,20H,1-2H3,(H,19,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate?
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate 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-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 2651761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).