ethyl 2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]benzoate

C18H16Cl3NO4 — CID 1019527

IUPACethyl 2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)[C@H](C)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C18H16Cl3NO4/c1-3-25-18(24)11-6-4-5-7-15(11)22-17(23)10(2)26-16-9-13(20)12(19)8-14(16)21/h4-10H,3H2,1-2H3,(H,22,23)/t10-/m0/s1
InChIKeyRSIAPRXHHBRYCX-JTQLQIEISA-N
MW416.69 g/mol
LogP5.23
Rot. Bonds6

About ethyl 2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]benzoate

ethyl 2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]benzoate (PubChem CID 1019527) has the molecular formula C18H16Cl3NO4 and a molecular weight of 416.69 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]benzoate
PubChem CID1019527
Molecular FormulaC18H16Cl3NO4
Molecular Weight416.69 g/mol
Exact Mass415.01
IUPAC Nameethyl 2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)[C@H](C)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C18H16Cl3NO4/c1-3-25-18(24)11-6-4-5-7-15(11)22-17(23)10(2)26-16-9-13(20)12(19)8-14(16)21/h4-10H,3H2,1-2H3,(H,22,23)/t10-/m0/s1
InChIKeyRSIAPRXHHBRYCX-JTQLQIEISA-N
XLogP5.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 55.23
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-(2,4,5-trichlorophenoxy)propanoylamino]benzoate
CID 4645599
ethyl 2-[[(2S)-2-(2-ethylphenoxy)propanoyl]amino]benzoate
CID 92685092
ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate
CID 2969501
ethyl 2-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate
CID 93487292
ethyl 2-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate
CID 93487291
ethyl 2-[2-(3,5-dimethylphenoxy)propanoylamino]benzoate
CID 17034409
ethyl 3-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate
CID 3272720
methyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]benzoate
CID 2807434
ethyl 3-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate
CID 132653597
2-[2-(2,4-dichlorophenoxy)propanoylamino]benzamide
CID 3579546
2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzamide
CID 1335501
ethyl 2-chloro-4-[2-(2-chlorophenoxy)propanoylamino]benzoate
CID 43886476

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]benzoate (CID 1019527) is ethyl 2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)[C@H](C)Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of ethyl 2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]benzoate?
The InChIKey is RSIAPRXHHBRYCX-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16Cl3NO4/c1-3-25-18(24)11-6-4-5-7-15(11)22-17(23)10(2)26-16-9-13(20)12(19)8-14(16)21/h4-10H,3H2,1-2H3,(H,22,23)/t10-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]benzoate?
ethyl 2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]benzoate has a molecular weight of 416.69 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]benzoate is sourced from PubChem (CID 1019527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).