5-chloro-2-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoic acid

C16H11Cl3O5 — CID 54855091

IUPAC5-chloro-2-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoic acid
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)Oc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C16H11Cl3O5/c1-8(23-14-5-3-10(18)7-12(14)19)16(22)24-13-4-2-9(17)6-11(13)15(20)21/h2-8H,1H3,(H,20,21)
InChIKeyAQKKMKVIIVIYAU-UHFFFAOYSA-N
MW389.62 g/mol
LogP4.72
Rot. Bonds5

About 5-chloro-2-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoic acid

5-chloro-2-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoic acid (PubChem CID 54855091) has the molecular formula C16H11Cl3O5 and a molecular weight of 389.62 g/mol. Its IUPAC name is 5-chloro-2-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoic acid
PubChem CID54855091
Molecular FormulaC16H11Cl3O5
Molecular Weight389.62 g/mol
Exact Mass387.97
IUPAC Name5-chloro-2-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoic acid
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)Oc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C16H11Cl3O5/c1-8(23-14-5-3-10(18)7-12(14)19)16(22)24-13-4-2-9(17)6-11(13)15(20)21/h2-8H,1H3,(H,20,21)
InChIKeyAQKKMKVIIVIYAU-UHFFFAOYSA-N
XLogP4.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.62
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-phenylphenyl) 2-(2,4-dichlorophenoxy)propanoate
CID 5132918
(2-methoxy-4-methylphenyl) 2-(2,4-dichlorophenoxy)propanoate
CID 4876645
amino (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 170104927
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
5-chloro-2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid
CID 54854863
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839
2-(2,4-dichlorophenoxy)propanoyl chloride
CID 14303380
4-chloro-2-[2-(2,4-dichlorophenoxy)propanoylamino]benzoic acid
CID 2943352
(2-nitrophenyl) (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 1013718
(2-amino-2-oxoethyl) (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862593
azanium 2-(2,4-dichlorophenoxy)propanoate
CID 21219600
2-chloro-4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoic acid
CID 28677019

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoic acid?
The IUPAC name of 5-chloro-2-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoic acid (CID 54855091) is 5-chloro-2-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoic acid.
What is the SMILES notation for 5-chloro-2-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoic acid?
The canonical SMILES for 5-chloro-2-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoic acid is CC(Oc1ccc(Cl)cc1Cl)C(=O)Oc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoic acid?
The InChIKey is AQKKMKVIIVIYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3O5/c1-8(23-14-5-3-10(18)7-12(14)19)16(22)24-13-4-2-9(17)6-11(13)15(20)21/h2-8H,1H3,(H,20,21).
What are the key properties of 5-chloro-2-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoic acid?
5-chloro-2-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoic acid has a molecular weight of 389.62 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoic acid is sourced from PubChem (CID 54855091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).