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

C15H15Cl3O6 — CID 87275812

IUPAC2-oxo-2-[3,4,6-trichloro-2-(4-methylpentoxycarbonyl)phenoxy]acetic acid
SMILESCC(C)CCCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)O
InChIInChI=1S/C15H15Cl3O6/c1-7(2)4-3-5-23-14(21)10-11(18)8(16)6-9(17)12(10)24-15(22)13(19)20/h6-7H,3-5H2,1-2H3,(H,19,20)
InChIKeyUDLIQMYWODDGMS-UHFFFAOYSA-N
MW397.64 g/mol
LogP4.23
Rot. Bonds6

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

2-oxo-2-[3,4,6-trichloro-2-(4-methylpentoxycarbonyl)phenoxy]acetic acid (PubChem CID 87275812) has the molecular formula C15H15Cl3O6 and a molecular weight of 397.64 g/mol. Its IUPAC name is 2-oxo-2-[3,4,6-trichloro-2-(4-methylpentoxycarbonyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[3,4,6-trichloro-2-(4-methylpentoxycarbonyl)phenoxy]acetic acid
PubChem CID87275812
Molecular FormulaC15H15Cl3O6
Molecular Weight397.64 g/mol
Exact Mass395.99
IUPAC Name2-oxo-2-[3,4,6-trichloro-2-(4-methylpentoxycarbonyl)phenoxy]acetic acid
SMILESCC(C)CCCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)O
InChIInChI=1S/C15H15Cl3O6/c1-7(2)4-3-5-23-14(21)10-11(18)8(16)6-9(17)12(10)24-15(22)13(19)20/h6-7H,3-5H2,1-2H3,(H,19,20)
InChIKeyUDLIQMYWODDGMS-UHFFFAOYSA-N
XLogP4.23
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.64
LogP ≤ 54.23
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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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[3,4,6-trichloro-2-(4-methylpentoxycarbonyl)phenoxy]acetic acid?
The IUPAC name of 2-oxo-2-[3,4,6-trichloro-2-(4-methylpentoxycarbonyl)phenoxy]acetic acid (CID 87275812) is 2-oxo-2-[3,4,6-trichloro-2-(4-methylpentoxycarbonyl)phenoxy]acetic acid.
What is the SMILES notation for 2-oxo-2-[3,4,6-trichloro-2-(4-methylpentoxycarbonyl)phenoxy]acetic acid?
The canonical SMILES for 2-oxo-2-[3,4,6-trichloro-2-(4-methylpentoxycarbonyl)phenoxy]acetic acid is CC(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-methylpentoxycarbonyl)phenoxy]acetic acid?
The InChIKey is UDLIQMYWODDGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl3O6/c1-7(2)4-3-5-23-14(21)10-11(18)8(16)6-9(17)12(10)24-15(22)13(19)20/h6-7H,3-5H2,1-2H3,(H,19,20).
What are the key properties of 2-oxo-2-[3,4,6-trichloro-2-(4-methylpentoxycarbonyl)phenoxy]acetic acid?
2-oxo-2-[3,4,6-trichloro-2-(4-methylpentoxycarbonyl)phenoxy]acetic acid has a molecular weight of 397.64 g/mol, XLogP of 4.23, 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-(4-methylpentoxycarbonyl)phenoxy]acetic acid is sourced from PubChem (CID 87275812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).