diphenoxymethyl 2,2,2-trichloroacetate

C15H11Cl3O4 — CID 66798229

IUPACdiphenoxymethyl 2,2,2-trichloroacetate
SMILESO=C(OC(Oc1ccccc1)Oc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H11Cl3O4/c16-15(17,18)13(19)22-14(20-11-7-3-1-4-8-11)21-12-9-5-2-6-10-12/h1-10,14H
InChIKeyMADBLNINHOVDQB-UHFFFAOYSA-N
MW361.61 g/mol
LogP4.34
Rot. Bonds5

About diphenoxymethyl 2,2,2-trichloroacetate

diphenoxymethyl 2,2,2-trichloroacetate (PubChem CID 66798229) has the molecular formula C15H11Cl3O4 and a molecular weight of 361.61 g/mol. Its IUPAC name is diphenoxymethyl 2,2,2-trichloroacetate.

Molecular Properties

Compound Namediphenoxymethyl 2,2,2-trichloroacetate
PubChem CID66798229
Molecular FormulaC15H11Cl3O4
Molecular Weight361.61 g/mol
Exact Mass359.97
IUPAC Namediphenoxymethyl 2,2,2-trichloroacetate
SMILESO=C(OC(Oc1ccccc1)Oc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H11Cl3O4/c16-15(17,18)13(19)22-14(20-11-7-3-1-4-8-11)21-12-9-5-2-6-10-12/h1-10,14H
InChIKeyMADBLNINHOVDQB-UHFFFAOYSA-N
XLogP4.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.61
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

diphenoxymethyl 2,2,2-trifluoroacetate
CID 66798252
1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea
CID 2834303
diphenoxymethyl butanoate
CID 66798097
(2-oxo-1,2-diphenylethyl) 2,2,2-trichloroacetate
CID 101263955
4,4,4-trichloro-2-methylidene-3-phenoxybutanoic acid
CID 18362146
(4-phenylphenyl) 2,2,2-trichloroacetate
CID 67873117
2-chloro-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide
CID 4117708
acetyl chloride;phenol;phenyl 2,2,2-trichloroacetate
CID 161432438
phenyl 1,2,2,2-tetrachloroethyl carbonate
CID 67688124
benzyl N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]carbamate
CID 1101103
[(E)-2-bromo-1,3-diphenylprop-2-enyl] 2,2,2-trichloroacetate
CID 10993786
4-bromo-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide
CID 3092433

Frequently Asked Questions

What is the IUPAC name of diphenoxymethyl 2,2,2-trichloroacetate?
The IUPAC name of diphenoxymethyl 2,2,2-trichloroacetate (CID 66798229) is diphenoxymethyl 2,2,2-trichloroacetate.
What is the SMILES notation for diphenoxymethyl 2,2,2-trichloroacetate?
The canonical SMILES for diphenoxymethyl 2,2,2-trichloroacetate is O=C(OC(Oc1ccccc1)Oc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of diphenoxymethyl 2,2,2-trichloroacetate?
The InChIKey is MADBLNINHOVDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3O4/c16-15(17,18)13(19)22-14(20-11-7-3-1-4-8-11)21-12-9-5-2-6-10-12/h1-10,14H.
What are the key properties of diphenoxymethyl 2,2,2-trichloroacetate?
diphenoxymethyl 2,2,2-trichloroacetate has a molecular weight of 361.61 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenoxymethyl 2,2,2-trichloroacetate is sourced from PubChem (CID 66798229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).