[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate

C16H13Cl2NO4 — CID 1342583

IUPAC[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
SMILESC[C@H](OC(=O)c1ccc(O)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl2NO4/c1-9(23-16(22)10-2-5-12(20)6-3-10)15(21)19-11-4-7-13(17)14(18)8-11/h2-9,20H,1H3,(H,19,21)/t9-/m0/s1
InChIKeyGEKSBVWHFJDJQA-VIFPVBQESA-N
MW354.19 g/mol
LogP3.88
Rot. Bonds4

About [(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate

[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate (PubChem CID 1342583) has the molecular formula C16H13Cl2NO4 and a molecular weight of 354.19 g/mol. Its IUPAC name is [(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
PubChem CID1342583
Molecular FormulaC16H13Cl2NO4
Molecular Weight354.19 g/mol
Exact Mass353.02
IUPAC Name[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
SMILESC[C@H](OC(=O)c1ccc(O)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl2NO4/c1-9(23-16(22)10-2-5-12(20)6-3-10)15(21)19-11-4-7-13(17)14(18)8-11/h2-9,20H,1H3,(H,19,21)/t9-/m0/s1
InChIKeyGEKSBVWHFJDJQA-VIFPVBQESA-N
XLogP3.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23773848
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133499
[1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23943851
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2624812
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7969054
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-hydroxybenzoate
CID 2394055
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864748
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629142
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3,4-dichlorobenzoate
CID 9487944
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478239
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-hydroxybenzoate
CID 2624914
[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] pyridine-4-carboxylate
CID 23971941

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate?
The IUPAC name of [(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate (CID 1342583) is [(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate.
What is the SMILES notation for [(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate?
The canonical SMILES for [(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate is C[C@H](OC(=O)c1ccc(O)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate?
The InChIKey is GEKSBVWHFJDJQA-VIFPVBQESA-N. The full InChI is InChI=1S/C16H13Cl2NO4/c1-9(23-16(22)10-2-5-12(20)6-3-10)15(21)19-11-4-7-13(17)14(18)8-11/h2-9,20H,1H3,(H,19,21)/t9-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate?
[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate has a molecular weight of 354.19 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate is sourced from PubChem (CID 1342583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).