[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate

C17H16ClNO4 — CID 42900975

IUPAC[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
SMILESCc1cccc(NC(=O)C(C)OC(=O)c2cc(Cl)ccc2O)c1
InChIInChI=1S/C17H16ClNO4/c1-10-4-3-5-13(8-10)19-16(21)11(2)23-17(22)14-9-12(18)6-7-15(14)20/h3-9,11,20H,1-2H3,(H,19,21)
InChIKeyYVYPTQGIMJYCHK-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.54
Rot. Bonds4

About [1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate

[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate (PubChem CID 42900975) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is [1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
PubChem CID42900975
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
SMILESCc1cccc(NC(=O)C(C)OC(=O)c2cc(Cl)ccc2O)c1
InChIInChI=1S/C17H16ClNO4/c1-10-4-3-5-13(8-10)19-16(21)11(2)23-17(22)14-9-12(18)6-7-15(14)20/h3-9,11,20H,1-2H3,(H,19,21)
InChIKeyYVYPTQGIMJYCHK-UHFFFAOYSA-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

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 7365903
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 8604191
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 7787381
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958727
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508657
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7796082
[(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
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476825
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 55325734
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate
CID 42981071
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568149

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate?
The IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate (CID 42900975) is [1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate.
What is the SMILES notation for [1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate?
The canonical SMILES for [1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate is Cc1cccc(NC(=O)C(C)OC(=O)c2cc(Cl)ccc2O)c1.
What is the InChIKey of [1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate?
The InChIKey is YVYPTQGIMJYCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-10-4-3-5-13(8-10)19-16(21)11(2)23-17(22)14-9-12(18)6-7-15(14)20/h3-9,11,20H,1-2H3,(H,19,21).
What are the key properties of [1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate?
[1-(3-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 [1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate is sourced from PubChem (CID 42900975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).