ethyl 3-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate

C18H16Cl3NO4 — CID 3272720

IUPACethyl 3-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C(C)Oc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C18H16Cl3NO4/c1-3-25-18(24)11-5-4-6-12(7-11)22-17(23)10(2)26-16-9-14(20)13(19)8-15(16)21/h4-10H,3H2,1-2H3,(H,22,23)
InChIKeyFMVOFBGAOCPMBB-UHFFFAOYSA-N
MW416.69 g/mol
LogP5.23
Rot. Bonds6

About ethyl 3-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate

ethyl 3-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate (PubChem CID 3272720) has the molecular formula C18H16Cl3NO4 and a molecular weight of 416.69 g/mol. Its IUPAC name is ethyl 3-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate
PubChem CID3272720
Molecular FormulaC18H16Cl3NO4
Molecular Weight416.69 g/mol
Exact Mass415.01
IUPAC Nameethyl 3-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C(C)Oc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C18H16Cl3NO4/c1-3-25-18(24)11-5-4-6-12(7-11)22-17(23)10(2)26-16-9-14(20)13(19)8-15(16)21/h4-10H,3H2,1-2H3,(H,22,23)
InChIKeyFMVOFBGAOCPMBB-UHFFFAOYSA-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

ethyl 3-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate
CID 2788090
ethyl 3-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 95078439
ethyl 3-[2-(2-cyanophenoxy)propanoylamino]benzoate
CID 46596294
ethyl 2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]benzoate
CID 1019527
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
CID 92660255
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
ethyl 3-acetamidobenzoate
CID 700589
N-(3-cyanophenyl)-2-(2,4,5-trichlorophenoxy)propanamide
CID 16529582
ethyl 3-[[(2S)-2-methylpentanoyl]amino]benzoate
CID 670808
ethyl 3-(2-phenylpropanoylamino)benzoate
CID 54084497
(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3-ethoxycarbonylanilino)-4-oxobutanoic acid
CID 126386330
ethyl 2-chloro-5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzoate
CID 30400702

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate?
The IUPAC name of ethyl 3-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate (CID 3272720) is ethyl 3-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate?
The canonical SMILES for ethyl 3-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)C(C)Oc2cc(Cl)c(Cl)cc2Cl)c1.
What is the InChIKey of ethyl 3-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate?
The InChIKey is FMVOFBGAOCPMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3NO4/c1-3-25-18(24)11-5-4-6-12(7-11)22-17(23)10(2)26-16-9-14(20)13(19)8-15(16)21/h4-10H,3H2,1-2H3,(H,22,23).
What are the key properties of ethyl 3-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate?
ethyl 3-[2-(2,4,5-trichlorophenoxy)propanoylamino]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 3-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate is sourced from PubChem (CID 3272720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).