2-oxo-2-[3,4,6-trichloro-2-(4,5-dimethylhexoxycarbonyl)phenoxy]acetic acid

C17H19Cl3O6 — CID 151134332

IUPAC2-oxo-2-[3,4,6-trichloro-2-(4,5-dimethylhexoxycarbonyl)phenoxy]acetic acid
SMILESCC(C)C(C)CCCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)O
InChIInChI=1S/C17H19Cl3O6/c1-8(2)9(3)5-4-6-25-16(23)12-13(20)10(18)7-11(19)14(12)26-17(24)15(21)22/h7-9H,4-6H2,1-3H3,(H,21,22)
InChIKeyMUWSFDWHVVMWOG-UHFFFAOYSA-N
MW425.69 g/mol
LogP4.87
Rot. Bonds7

About 2-oxo-2-[3,4,6-trichloro-2-(4,5-dimethylhexoxycarbonyl)phenoxy]acetic acid

2-oxo-2-[3,4,6-trichloro-2-(4,5-dimethylhexoxycarbonyl)phenoxy]acetic acid (PubChem CID 151134332) has the molecular formula C17H19Cl3O6 and a molecular weight of 425.69 g/mol. Its IUPAC name is 2-oxo-2-[3,4,6-trichloro-2-(4,5-dimethylhexoxycarbonyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[3,4,6-trichloro-2-(4,5-dimethylhexoxycarbonyl)phenoxy]acetic acid
PubChem CID151134332
Molecular FormulaC17H19Cl3O6
Molecular Weight425.69 g/mol
Exact Mass424.02
IUPAC Name2-oxo-2-[3,4,6-trichloro-2-(4,5-dimethylhexoxycarbonyl)phenoxy]acetic acid
SMILESCC(C)C(C)CCCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)O
InChIInChI=1S/C17H19Cl3O6/c1-8(2)9(3)5-4-6-25-16(23)12-13(20)10(18)7-11(19)14(12)26-17(24)15(21)22/h7-9H,4-6H2,1-3H3,(H,21,22)
InChIKeyMUWSFDWHVVMWOG-UHFFFAOYSA-N
XLogP4.87
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.69
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

2-oxo-2-[3,4,6-trichloro-2-(4-methylpentoxycarbonyl)phenoxy]acetic acid
CID 87275812
bis[3,4,6-trichloro-2-(5-methylhexoxycarbonyl)phenyl] oxalate
CID 86342321
bis[3,4,6-trichloro-2-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] oxalate
CID 87273272
2-oxo-2-[3,4,6-trichloro-2-(3-ethylheptoxycarbonyl)phenoxy]acetic acid
CID 154320986
bis[3,4,6-trichloro-2-(4-cyclopropylpentoxycarbonyl)phenyl] oxalate
CID 87272808
bis[3,4,6-trichloro-2-(4-ethyl-3-methylhexoxy)carbonylphenyl] oxalate
CID 87272971
bis[3,4,6-trichloro-2-(3,4-dimethylheptoxycarbonyl)phenyl] oxalate
CID 87272775
bis[3,4,6-trichloro-2-(6-methylnonoxycarbonyl)phenyl] oxalate
CID 87273334
bis[3,4,6-trichloro-2-(3,7-dimethyloctoxycarbonyl)phenyl] oxalate
CID 87273550
2-oxo-2-[3,4,6-trichloro-2-(3-cyclopropyl-3-methylbutoxy)carbonylphenoxy]acetic acid
CID 152554579
bis[3,4,6-trichloro-2-[3-(1-methylcyclobutyl)butoxycarbonyl]phenyl] oxalate
CID 88957960
bis[3,4,6-trichloro-2-(3-ethyl-5-methylhexoxy)carbonylphenyl] oxalate
CID 87273304

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[3,4,6-trichloro-2-(4,5-dimethylhexoxycarbonyl)phenoxy]acetic acid?
The IUPAC name of 2-oxo-2-[3,4,6-trichloro-2-(4,5-dimethylhexoxycarbonyl)phenoxy]acetic acid (CID 151134332) is 2-oxo-2-[3,4,6-trichloro-2-(4,5-dimethylhexoxycarbonyl)phenoxy]acetic acid.
What is the SMILES notation for 2-oxo-2-[3,4,6-trichloro-2-(4,5-dimethylhexoxycarbonyl)phenoxy]acetic acid?
The canonical SMILES for 2-oxo-2-[3,4,6-trichloro-2-(4,5-dimethylhexoxycarbonyl)phenoxy]acetic acid is CC(C)C(C)CCCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)O.
What is the InChIKey of 2-oxo-2-[3,4,6-trichloro-2-(4,5-dimethylhexoxycarbonyl)phenoxy]acetic acid?
The InChIKey is MUWSFDWHVVMWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl3O6/c1-8(2)9(3)5-4-6-25-16(23)12-13(20)10(18)7-11(19)14(12)26-17(24)15(21)22/h7-9H,4-6H2,1-3H3,(H,21,22).
What are the key properties of 2-oxo-2-[3,4,6-trichloro-2-(4,5-dimethylhexoxycarbonyl)phenoxy]acetic acid?
2-oxo-2-[3,4,6-trichloro-2-(4,5-dimethylhexoxycarbonyl)phenoxy]acetic acid has a molecular weight of 425.69 g/mol, XLogP of 4.87, 7 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-(4,5-dimethylhexoxycarbonyl)phenoxy]acetic acid is sourced from PubChem (CID 151134332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).