2-oxo-2-[3,4,6-trichloro-2-(3-cyclopropyl-3-methylbutoxy)carbonylphenoxy]acetic acid

C17H17Cl3O6 — CID 152554579

IUPAC2-oxo-2-[3,4,6-trichloro-2-(3-cyclopropyl-3-methylbutoxy)carbonylphenoxy]acetic acid
SMILESCC(C)(CCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)O)C1CC1
InChIInChI=1S/C17H17Cl3O6/c1-17(2,8-3-4-8)5-6-25-15(23)11-12(20)9(18)7-10(19)13(11)26-16(24)14(21)22/h7-8H,3-6H2,1-2H3,(H,21,22)
InChIKeyYOEVTXUIYOLMRD-UHFFFAOYSA-N
MW423.68 g/mol
LogP4.62
Rot. Bonds6

About 2-oxo-2-[3,4,6-trichloro-2-(3-cyclopropyl-3-methylbutoxy)carbonylphenoxy]acetic acid

2-oxo-2-[3,4,6-trichloro-2-(3-cyclopropyl-3-methylbutoxy)carbonylphenoxy]acetic acid (PubChem CID 152554579) has the molecular formula C17H17Cl3O6 and a molecular weight of 423.68 g/mol. Its IUPAC name is 2-oxo-2-[3,4,6-trichloro-2-(3-cyclopropyl-3-methylbutoxy)carbonylphenoxy]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[3,4,6-trichloro-2-(3-cyclopropyl-3-methylbutoxy)carbonylphenoxy]acetic acid
PubChem CID152554579
Molecular FormulaC17H17Cl3O6
Molecular Weight423.68 g/mol
Exact Mass422.01
IUPAC Name2-oxo-2-[3,4,6-trichloro-2-(3-cyclopropyl-3-methylbutoxy)carbonylphenoxy]acetic acid
SMILESCC(C)(CCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)O)C1CC1
InChIInChI=1S/C17H17Cl3O6/c1-17(2,8-3-4-8)5-6-25-15(23)11-12(20)9(18)7-10(19)13(11)26-16(24)14(21)22/h7-8H,3-6H2,1-2H3,(H,21,22)
InChIKeyYOEVTXUIYOLMRD-UHFFFAOYSA-N
XLogP4.62
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.68
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[3,4,6-trichloro-2-(3-cyclopropyl-3-methylbutoxy)carbonylphenoxy]acetic acid?
The IUPAC name of 2-oxo-2-[3,4,6-trichloro-2-(3-cyclopropyl-3-methylbutoxy)carbonylphenoxy]acetic acid (CID 152554579) is 2-oxo-2-[3,4,6-trichloro-2-(3-cyclopropyl-3-methylbutoxy)carbonylphenoxy]acetic acid.
What is the SMILES notation for 2-oxo-2-[3,4,6-trichloro-2-(3-cyclopropyl-3-methylbutoxy)carbonylphenoxy]acetic acid?
The canonical SMILES for 2-oxo-2-[3,4,6-trichloro-2-(3-cyclopropyl-3-methylbutoxy)carbonylphenoxy]acetic acid is CC(C)(CCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)O)C1CC1.
What is the InChIKey of 2-oxo-2-[3,4,6-trichloro-2-(3-cyclopropyl-3-methylbutoxy)carbonylphenoxy]acetic acid?
The InChIKey is YOEVTXUIYOLMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3O6/c1-17(2,8-3-4-8)5-6-25-15(23)11-12(20)9(18)7-10(19)13(11)26-16(24)14(21)22/h7-8H,3-6H2,1-2H3,(H,21,22).
What are the key properties of 2-oxo-2-[3,4,6-trichloro-2-(3-cyclopropyl-3-methylbutoxy)carbonylphenoxy]acetic acid?
2-oxo-2-[3,4,6-trichloro-2-(3-cyclopropyl-3-methylbutoxy)carbonylphenoxy]acetic acid has a molecular weight of 423.68 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[3,4,6-trichloro-2-(3-cyclopropyl-3-methylbutoxy)carbonylphenoxy]acetic acid is sourced from PubChem (CID 152554579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).