[2-(2,2-dichloroacetyl)oxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dichloroacetate

C13H13Cl4NO5 — CID 134501095

IUPAC[2-(2,2-dichloroacetyl)oxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dichloroacetate
SMILESCNCC(O)c1ccc(OC(=O)C(Cl)Cl)c(OC(=O)C(Cl)Cl)c1
InChIInChI=1S/C13H13Cl4NO5/c1-18-5-7(19)6-2-3-8(22-12(20)10(14)15)9(4-6)23-13(21)11(16)17/h2-4,7,10-11,18-19H,5H2,1H3
InChIKeyKIOHJXXSJYGRKE-UHFFFAOYSA-N
MW405.06 g/mol
LogP2.36
Rot. Bonds7

About [2-(2,2-dichloroacetyl)oxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dichloroacetate

[2-(2,2-dichloroacetyl)oxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dichloroacetate (PubChem CID 134501095) has the molecular formula C13H13Cl4NO5 and a molecular weight of 405.06 g/mol. Its IUPAC name is [2-(2,2-dichloroacetyl)oxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dichloroacetate.

Molecular Properties

Compound Name[2-(2,2-dichloroacetyl)oxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dichloroacetate
PubChem CID134501095
Molecular FormulaC13H13Cl4NO5
Molecular Weight405.06 g/mol
Exact Mass402.95
IUPAC Name[2-(2,2-dichloroacetyl)oxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dichloroacetate
SMILESCNCC(O)c1ccc(OC(=O)C(Cl)Cl)c(OC(=O)C(Cl)Cl)c1
InChIInChI=1S/C13H13Cl4NO5/c1-18-5-7(19)6-2-3-8(22-12(20)10(14)15)9(4-6)23-13(21)11(16)17/h2-4,7,10-11,18-19H,5H2,1H3
InChIKeyKIOHJXXSJYGRKE-UHFFFAOYSA-N
XLogP2.36
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.06
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 163203538
[4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 13080818
2-[2-(carboxymethoxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenoxy]acetic acid
CID 70059281
[2-hydroxy-4-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenyl] hydrogen sulfate
CID 53471836
[4-[1-chloro-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate;hydrochloride
CID 19880708
4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroxyurea
CID 174867789
1-(4-bromo-3-methoxyphenyl)-2-(methylamino)ethanol
CID 83734466
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid
CID 146306053
1-[3,4-bis(4-methylphenoxy)phenyl]-2-(methylamino)ethanol
CID 70603684
N-[2-ethoxy-5-[1-hydroxy-2-(methylamino)ethyl]phenyl]acetamide
CID 112514063
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 90679687
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate
CID 18674898

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dichloroacetyl)oxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dichloroacetate?
The IUPAC name of [2-(2,2-dichloroacetyl)oxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dichloroacetate (CID 134501095) is [2-(2,2-dichloroacetyl)oxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dichloroacetate.
What is the SMILES notation for [2-(2,2-dichloroacetyl)oxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dichloroacetate?
The canonical SMILES for [2-(2,2-dichloroacetyl)oxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dichloroacetate is CNCC(O)c1ccc(OC(=O)C(Cl)Cl)c(OC(=O)C(Cl)Cl)c1.
What is the InChIKey of [2-(2,2-dichloroacetyl)oxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dichloroacetate?
The InChIKey is KIOHJXXSJYGRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl4NO5/c1-18-5-7(19)6-2-3-8(22-12(20)10(14)15)9(4-6)23-13(21)11(16)17/h2-4,7,10-11,18-19H,5H2,1H3.
What are the key properties of [2-(2,2-dichloroacetyl)oxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dichloroacetate?
[2-(2,2-dichloroacetyl)oxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dichloroacetate has a molecular weight of 405.06 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dichloroacetyl)oxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dichloroacetate is sourced from PubChem (CID 134501095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).