[(1R,2S)-2-hydroxycyclohexyl] 2-(2,4,5-trichlorophenoxy)acetate

C14H15Cl3O4 — CID 1019497

IUPAC[(1R,2S)-2-hydroxycyclohexyl] 2-(2,4,5-trichlorophenoxy)acetate
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)O[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C14H15Cl3O4/c15-8-5-10(17)13(6-9(8)16)20-7-14(19)21-12-4-2-1-3-11(12)18/h5-6,11-12,18H,1-4,7H2/t11-,12+/m0/s1
InChIKeyMVSZPMNILBYIPQ-NWDGAFQWSA-N
MW353.63 g/mol
LogP3.87
Rot. Bonds4

About [(1R,2S)-2-hydroxycyclohexyl] 2-(2,4,5-trichlorophenoxy)acetate

[(1R,2S)-2-hydroxycyclohexyl] 2-(2,4,5-trichlorophenoxy)acetate (PubChem CID 1019497) has the molecular formula C14H15Cl3O4 and a molecular weight of 353.63 g/mol. Its IUPAC name is [(1R,2S)-2-hydroxycyclohexyl] 2-(2,4,5-trichlorophenoxy)acetate.

Molecular Properties

Compound Name[(1R,2S)-2-hydroxycyclohexyl] 2-(2,4,5-trichlorophenoxy)acetate
PubChem CID1019497
Molecular FormulaC14H15Cl3O4
Molecular Weight353.63 g/mol
Exact Mass352.00
IUPAC Name[(1R,2S)-2-hydroxycyclohexyl] 2-(2,4,5-trichlorophenoxy)acetate
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)O[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C14H15Cl3O4/c15-8-5-10(17)13(6-9(8)16)20-7-14(19)21-12-4-2-1-3-11(12)18/h5-6,11-12,18H,1-4,7H2/t11-,12+/m0/s1
InChIKeyMVSZPMNILBYIPQ-NWDGAFQWSA-N
XLogP3.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.63
LogP ≤ 53.87
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

N-(2-hydroxycyclohexyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 62367000
2-(2,4,5-trichlorophenoxy)cyclohexan-1-ol
CID 60728681
[2-(cycloheptylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23825650
amino 2-(2,4,5-trichlorophenoxy)acetate
CID 56607198
1-(4-hydroxypiperidin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 43391732
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 107224280
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 1293391
1-(oxolan-3-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 104693441
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 26006663
1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone
CID 977971
[2-(2,4,5-trichlorophenoxy)acetyl] 2,2,2-trichloroacetate
CID 88731720
benzyl 2-(2,4,5-trichlorophenoxy)acetate
CID 71395919

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-hydroxycyclohexyl] 2-(2,4,5-trichlorophenoxy)acetate?
The IUPAC name of [(1R,2S)-2-hydroxycyclohexyl] 2-(2,4,5-trichlorophenoxy)acetate (CID 1019497) is [(1R,2S)-2-hydroxycyclohexyl] 2-(2,4,5-trichlorophenoxy)acetate.
What is the SMILES notation for [(1R,2S)-2-hydroxycyclohexyl] 2-(2,4,5-trichlorophenoxy)acetate?
The canonical SMILES for [(1R,2S)-2-hydroxycyclohexyl] 2-(2,4,5-trichlorophenoxy)acetate is O=C(COc1cc(Cl)c(Cl)cc1Cl)O[C@@H]1CCCC[C@@H]1O.
What is the InChIKey of [(1R,2S)-2-hydroxycyclohexyl] 2-(2,4,5-trichlorophenoxy)acetate?
The InChIKey is MVSZPMNILBYIPQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H15Cl3O4/c15-8-5-10(17)13(6-9(8)16)20-7-14(19)21-12-4-2-1-3-11(12)18/h5-6,11-12,18H,1-4,7H2/t11-,12+/m0/s1.
What are the key properties of [(1R,2S)-2-hydroxycyclohexyl] 2-(2,4,5-trichlorophenoxy)acetate?
[(1R,2S)-2-hydroxycyclohexyl] 2-(2,4,5-trichlorophenoxy)acetate has a molecular weight of 353.63 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-hydroxycyclohexyl] 2-(2,4,5-trichlorophenoxy)acetate is sourced from PubChem (CID 1019497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).