2-[3-chloro-4-(2,4,5-trichlorophenyl)phenoxy]acetic acid

C14H8Cl4O3 — CID 59946846

IUPAC2-[3-chloro-4-(2,4,5-trichlorophenyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2cc(Cl)c(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C14H8Cl4O3/c15-10-3-7(21-6-14(19)20)1-2-8(10)9-4-12(17)13(18)5-11(9)16/h1-5H,6H2,(H,19,20)
InChIKeyUHABTAYKXUHWTG-UHFFFAOYSA-N
MW366.03 g/mol
LogP5.43
Rot. Bonds4

About 2-[3-chloro-4-(2,4,5-trichlorophenyl)phenoxy]acetic acid

2-[3-chloro-4-(2,4,5-trichlorophenyl)phenoxy]acetic acid (PubChem CID 59946846) has the molecular formula C14H8Cl4O3 and a molecular weight of 366.03 g/mol. Its IUPAC name is 2-[3-chloro-4-(2,4,5-trichlorophenyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(2,4,5-trichlorophenyl)phenoxy]acetic acid
PubChem CID59946846
Molecular FormulaC14H8Cl4O3
Molecular Weight366.03 g/mol
Exact Mass363.92
IUPAC Name2-[3-chloro-4-(2,4,5-trichlorophenyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2cc(Cl)c(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C14H8Cl4O3/c15-10-3-7(21-6-14(19)20)1-2-8(10)9-4-12(17)13(18)5-11(9)16/h1-5H,6H2,(H,19,20)
InChIKeyUHABTAYKXUHWTG-UHFFFAOYSA-N
XLogP5.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.03
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(2,4,5-trichlorophenyl)phenoxy]acetic acid?
The IUPAC name of 2-[3-chloro-4-(2,4,5-trichlorophenyl)phenoxy]acetic acid (CID 59946846) is 2-[3-chloro-4-(2,4,5-trichlorophenyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-(2,4,5-trichlorophenyl)phenoxy]acetic acid?
The canonical SMILES for 2-[3-chloro-4-(2,4,5-trichlorophenyl)phenoxy]acetic acid is O=C(O)COc1ccc(-c2cc(Cl)c(Cl)cc2Cl)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(2,4,5-trichlorophenyl)phenoxy]acetic acid?
The InChIKey is UHABTAYKXUHWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl4O3/c15-10-3-7(21-6-14(19)20)1-2-8(10)9-4-12(17)13(18)5-11(9)16/h1-5H,6H2,(H,19,20).
What are the key properties of 2-[3-chloro-4-(2,4,5-trichlorophenyl)phenoxy]acetic acid?
2-[3-chloro-4-(2,4,5-trichlorophenyl)phenoxy]acetic acid has a molecular weight of 366.03 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(2,4,5-trichlorophenyl)phenoxy]acetic acid is sourced from PubChem (CID 59946846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).