[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3,4,5-trihydroxybenzoate

C16H13Cl2NO6 — CID 23996367

IUPAC[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3,4,5-trihydroxybenzoate
SMILESCC(OC(=O)c1cc(O)c(O)c(O)c1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H13Cl2NO6/c1-7(15(23)19-11-5-9(17)4-10(18)6-11)25-16(24)8-2-12(20)14(22)13(21)3-8/h2-7,20-22H,1H3,(H,19,23)
InChIKeyVQCNYNMVPWVHNB-UHFFFAOYSA-N
MW386.19 g/mol
LogP3.29
Rot. Bonds4

About [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3,4,5-trihydroxybenzoate

[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3,4,5-trihydroxybenzoate (PubChem CID 23996367) has the molecular formula C16H13Cl2NO6 and a molecular weight of 386.19 g/mol. Its IUPAC name is [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3,4,5-trihydroxybenzoate
PubChem CID23996367
Molecular FormulaC16H13Cl2NO6
Molecular Weight386.19 g/mol
Exact Mass385.01
IUPAC Name[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3,4,5-trihydroxybenzoate
SMILESCC(OC(=O)c1cc(O)c(O)c(O)c1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H13Cl2NO6/c1-7(15(23)19-11-5-9(17)4-10(18)6-11)25-16(24)8-2-12(20)14(22)13(21)3-8/h2-7,20-22H,1H3,(H,19,23)
InChIKeyVQCNYNMVPWVHNB-UHFFFAOYSA-N
XLogP3.29
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.19
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751650
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7796753
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 2386320
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803767
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629142
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] propanoate
CID 7860279
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768399
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2605666
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473790
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 4233466
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2396184
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2371702

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3,4,5-trihydroxybenzoate (CID 23996367) is [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3,4,5-trihydroxybenzoate is CC(OC(=O)c1cc(O)c(O)c(O)c1)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3,4,5-trihydroxybenzoate?
The InChIKey is VQCNYNMVPWVHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO6/c1-7(15(23)19-11-5-9(17)4-10(18)6-11)25-16(24)8-2-12(20)14(22)13(21)3-8/h2-7,20-22H,1H3,(H,19,23).
What are the key properties of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3,4,5-trihydroxybenzoate?
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 386.19 g/mol, XLogP of 3.29, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 23996367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).