(2,4,5-trichlorophenyl) 2-(4-hydroxyphenyl)acetate

C14H9Cl3O3 — CID 15608392

IUPAC(2,4,5-trichlorophenyl) 2-(4-hydroxyphenyl)acetate
SMILESO=C(Cc1ccc(O)cc1)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H9Cl3O3/c15-10-6-12(17)13(7-11(10)16)20-14(19)5-8-1-3-9(18)4-2-8/h1-4,6-7,18H,5H2
InChIKeyPHRHZAQZYMGBMM-UHFFFAOYSA-N
MW331.58 g/mol
LogP4.50
Rot. Bonds3

About (2,4,5-trichlorophenyl) 2-(4-hydroxyphenyl)acetate

(2,4,5-trichlorophenyl) 2-(4-hydroxyphenyl)acetate (PubChem CID 15608392) has the molecular formula C14H9Cl3O3 and a molecular weight of 331.58 g/mol. Its IUPAC name is (2,4,5-trichlorophenyl) 2-(4-hydroxyphenyl)acetate.

Molecular Properties

Compound Name(2,4,5-trichlorophenyl) 2-(4-hydroxyphenyl)acetate
PubChem CID15608392
Molecular FormulaC14H9Cl3O3
Molecular Weight331.58 g/mol
Exact Mass329.96
IUPAC Name(2,4,5-trichlorophenyl) 2-(4-hydroxyphenyl)acetate
SMILESO=C(Cc1ccc(O)cc1)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H9Cl3O3/c15-10-6-12(17)13(7-11(10)16)20-14(19)5-8-1-3-9(18)4-2-8/h1-4,6-7,18H,5H2
InChIKeyPHRHZAQZYMGBMM-UHFFFAOYSA-N
XLogP4.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.58
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,4,5-trichlorophenyl) 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4231441
(2-chlorophenyl) 2-(4-chlorophenyl)acetate
CID 3431914
(2,5-dimethylphenyl) 2-(3,4-dichlorophenyl)acetate
CID 2470853
(4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate
CID 141285444
(2-chloro-5-hydroxyphenyl) propanoate
CID 101441480
(2-chloro-4-cyanophenyl) 2-(4-acetamidophenyl)acetate
CID 18288010
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061446
(2,4,5-trichlorophenyl) nonanoate
CID 14658233
(2-chloro-5-methylphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 7921059
(2,4,5-trichlorophenyl) 2-carbazol-9-ylacetate
CID 14920378
(3,4-dichlorophenyl)methyl 2-(4-aminophenyl)acetate
CID 61321314
1,3-bis(4-hydroxyphenyl)propan-2-one
CID 159297209

Frequently Asked Questions

What is the IUPAC name of (2,4,5-trichlorophenyl) 2-(4-hydroxyphenyl)acetate?
The IUPAC name of (2,4,5-trichlorophenyl) 2-(4-hydroxyphenyl)acetate (CID 15608392) is (2,4,5-trichlorophenyl) 2-(4-hydroxyphenyl)acetate.
What is the SMILES notation for (2,4,5-trichlorophenyl) 2-(4-hydroxyphenyl)acetate?
The canonical SMILES for (2,4,5-trichlorophenyl) 2-(4-hydroxyphenyl)acetate is O=C(Cc1ccc(O)cc1)Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of (2,4,5-trichlorophenyl) 2-(4-hydroxyphenyl)acetate?
The InChIKey is PHRHZAQZYMGBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3O3/c15-10-6-12(17)13(7-11(10)16)20-14(19)5-8-1-3-9(18)4-2-8/h1-4,6-7,18H,5H2.
What are the key properties of (2,4,5-trichlorophenyl) 2-(4-hydroxyphenyl)acetate?
(2,4,5-trichlorophenyl) 2-(4-hydroxyphenyl)acetate has a molecular weight of 331.58 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trichlorophenyl) 2-(4-hydroxyphenyl)acetate is sourced from PubChem (CID 15608392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).