methyl 2-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate

C17H14Cl3NO4 — CID 4645599

IUPACmethyl 2-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H14Cl3NO4/c1-9(25-15-8-12(19)11(18)7-13(15)20)16(22)21-14-6-4-3-5-10(14)17(23)24-2/h3-9H,1-2H3,(H,21,22)
InChIKeyGCOZIEGUVVCMCH-UHFFFAOYSA-N
MW402.66 g/mol
LogP4.84
Rot. Bonds5

About methyl 2-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate

methyl 2-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate (PubChem CID 4645599) has the molecular formula C17H14Cl3NO4 and a molecular weight of 402.66 g/mol. Its IUPAC name is methyl 2-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate
PubChem CID4645599
Molecular FormulaC17H14Cl3NO4
Molecular Weight402.66 g/mol
Exact Mass401.00
IUPAC Namemethyl 2-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H14Cl3NO4/c1-9(25-15-8-12(19)11(18)7-13(15)20)16(22)21-14-6-4-3-5-10(14)17(23)24-2/h3-9H,1-2H3,(H,21,22)
InChIKeyGCOZIEGUVVCMCH-UHFFFAOYSA-N
XLogP4.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.66
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]benzoate
CID 2807434
ethyl 2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]benzoate
CID 1019527
dimethyl 2-[2-(2-chlorophenoxy)propanoylamino]benzene-1,4-dicarboxylate
CID 5004355
(2S)-N-(4-chloro-2,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)propanamide
CID 9181052
methyl 2-[[(2S)-2-(3,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 962200
methyl 2-[[(2S)-2-(4-methoxyphenoxy)propanoyl]amino]benzoate
CID 719429
2-[2-(2,4-dichlorophenoxy)propanoylamino]benzamide
CID 3579546
2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzamide
CID 1335501
N-(2,5-dimethoxyphenyl)-2-(2,4,5-trichlorophenoxy)propanamide
CID 5013709
methyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]benzoate
CID 1177887
methyl 2-[[(2S)-2-(4-bromophenoxy)propanoyl]amino]benzoate
CID 29453906
methyl 2-[[(2S)-2-acetyloxypropanoyl]amino]benzoate
CID 129389746

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate?
The IUPAC name of methyl 2-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate (CID 4645599) is methyl 2-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate.
What is the SMILES notation for methyl 2-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate?
The canonical SMILES for methyl 2-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)C(C)Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of methyl 2-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate?
The InChIKey is GCOZIEGUVVCMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3NO4/c1-9(25-15-8-12(19)11(18)7-13(15)20)16(22)21-14-6-4-3-5-10(14)17(23)24-2/h3-9H,1-2H3,(H,21,22).
What are the key properties of methyl 2-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate?
methyl 2-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate has a molecular weight of 402.66 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate is sourced from PubChem (CID 4645599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).