methyl 3-chloro-4-[2-oxo-2-(2,4,5-trichloroanilino)ethoxy]benzoate

C16H11Cl4NO4 — CID 55320888

IUPACmethyl 3-chloro-4-[2-oxo-2-(2,4,5-trichloroanilino)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C16H11Cl4NO4/c1-24-16(23)8-2-3-14(12(20)4-8)25-7-15(22)21-13-6-10(18)9(17)5-11(13)19/h2-6H,7H2,1H3,(H,21,22)
InChIKeyVHLOEVKHDJBGQE-UHFFFAOYSA-N
MW423.08 g/mol
LogP5.10
Rot. Bonds5

About methyl 3-chloro-4-[2-oxo-2-(2,4,5-trichloroanilino)ethoxy]benzoate

methyl 3-chloro-4-[2-oxo-2-(2,4,5-trichloroanilino)ethoxy]benzoate (PubChem CID 55320888) has the molecular formula C16H11Cl4NO4 and a molecular weight of 423.08 g/mol. Its IUPAC name is methyl 3-chloro-4-[2-oxo-2-(2,4,5-trichloroanilino)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[2-oxo-2-(2,4,5-trichloroanilino)ethoxy]benzoate
PubChem CID55320888
Molecular FormulaC16H11Cl4NO4
Molecular Weight423.08 g/mol
Exact Mass420.94
IUPAC Namemethyl 3-chloro-4-[2-oxo-2-(2,4,5-trichloroanilino)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C16H11Cl4NO4/c1-24-16(23)8-2-3-14(12(20)4-8)25-7-15(22)21-13-6-10(18)9(17)5-11(13)19/h2-6H,7H2,1H3,(H,21,22)
InChIKeyVHLOEVKHDJBGQE-UHFFFAOYSA-N
XLogP5.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.08
LogP ≤ 55.10
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 3-chloro-4-[2-(2,5-dichloroanilino)-2-oxoethoxy]benzoate
CID 55321046
methyl 3-chloro-4-[2-(2-ethyl-6-methylanilino)-2-oxoethoxy]benzoate
CID 55320823
methyl 4-chloro-3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoate
CID 8909813
2-(4-formyl-2-methoxyphenoxy)-N-(2,4,5-trichlorophenyl)acetamide
CID 7894136
2-(5-formyl-2-methoxyphenoxy)-N-(2,4,5-trichlorophenyl)acetamide
CID 7611792
2-[2-(2-chloro-4-methoxycarbonylanilino)-2-oxoethoxy]acetic acid
CID 67165862
methanamine;methyl 3-chloro-4-ethoxybenzoate
CID 23512246
dimethyl 2-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 4804810
methyl 4-chloro-3-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]benzoate
CID 18273621
methyl 4-(2-bromoethoxy)-3-chlorobenzoate
CID 54595805
4-methoxy-N,N-dimethyl-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]benzamide
CID 55893966
methyl 4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]benzoate
CID 17178356

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[2-oxo-2-(2,4,5-trichloroanilino)ethoxy]benzoate?
The IUPAC name of methyl 3-chloro-4-[2-oxo-2-(2,4,5-trichloroanilino)ethoxy]benzoate (CID 55320888) is methyl 3-chloro-4-[2-oxo-2-(2,4,5-trichloroanilino)ethoxy]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[2-oxo-2-(2,4,5-trichloroanilino)ethoxy]benzoate?
The canonical SMILES for methyl 3-chloro-4-[2-oxo-2-(2,4,5-trichloroanilino)ethoxy]benzoate is COC(=O)c1ccc(OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[2-oxo-2-(2,4,5-trichloroanilino)ethoxy]benzoate?
The InChIKey is VHLOEVKHDJBGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl4NO4/c1-24-16(23)8-2-3-14(12(20)4-8)25-7-15(22)21-13-6-10(18)9(17)5-11(13)19/h2-6H,7H2,1H3,(H,21,22).
What are the key properties of methyl 3-chloro-4-[2-oxo-2-(2,4,5-trichloroanilino)ethoxy]benzoate?
methyl 3-chloro-4-[2-oxo-2-(2,4,5-trichloroanilino)ethoxy]benzoate has a molecular weight of 423.08 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[2-oxo-2-(2,4,5-trichloroanilino)ethoxy]benzoate is sourced from PubChem (CID 55320888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).