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

C18H21Cl3O6 — CID 154320986

IUPAC2-oxo-2-[3,4,6-trichloro-2-(3-ethylheptoxycarbonyl)phenoxy]acetic acid
SMILESCCCCC(CC)CCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)O
InChIInChI=1S/C18H21Cl3O6/c1-3-5-6-10(4-2)7-8-26-17(24)13-14(21)11(19)9-12(20)15(13)27-18(25)16(22)23/h9-10H,3-8H2,1-2H3,(H,22,23)
InChIKeyBUGARHCJTCYSBY-UHFFFAOYSA-N
MW439.72 g/mol
LogP5.40
Rot. Bonds9

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

2-oxo-2-[3,4,6-trichloro-2-(3-ethylheptoxycarbonyl)phenoxy]acetic acid (PubChem CID 154320986) has the molecular formula C18H21Cl3O6 and a molecular weight of 439.72 g/mol. Its IUPAC name is 2-oxo-2-[3,4,6-trichloro-2-(3-ethylheptoxycarbonyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[3,4,6-trichloro-2-(3-ethylheptoxycarbonyl)phenoxy]acetic acid
PubChem CID154320986
Molecular FormulaC18H21Cl3O6
Molecular Weight439.72 g/mol
Exact Mass438.04
IUPAC Name2-oxo-2-[3,4,6-trichloro-2-(3-ethylheptoxycarbonyl)phenoxy]acetic acid
SMILESCCCCC(CC)CCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)O
InChIInChI=1S/C18H21Cl3O6/c1-3-5-6-10(4-2)7-8-26-17(24)13-14(21)11(19)9-12(20)15(13)27-18(25)16(22)23/h9-10H,3-8H2,1-2H3,(H,22,23)
InChIKeyBUGARHCJTCYSBY-UHFFFAOYSA-N
XLogP5.40
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.72
LogP ≤ 55.40
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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Related Compounds

bis[3,4,6-trichloro-2-(3-ethyl-5-methylhexoxy)carbonylphenyl] oxalate
CID 87273304
2-oxo-2-[3,4,6-trichloro-2-(4-methylpentoxycarbonyl)phenoxy]acetic acid
CID 87275812
2-oxo-2-[3,4,6-trichloro-2-(4,5-dimethylhexoxycarbonyl)phenoxy]acetic acid
CID 151134332
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
2-oxo-2-[3,4,6-trichloro-2-(2,2-dimethylpentoxycarbonyl)phenoxy]acetic acid
CID 150112016
bis[3,4,6-trichloro-2-(6-methylnonoxycarbonyl)phenyl] oxalate
CID 87273334
bis[3,4,6-trichloro-2-(5-methylhexoxycarbonyl)phenyl] oxalate
CID 86342321
bis[3,4,6-trichloro-2-(3,7-dimethyloctoxycarbonyl)phenyl] oxalate
CID 87273550
bis[3,4,6-trichloro-2-(2-methylnonoxycarbonyl)phenyl] oxalate
CID 87273097
bis[3,4,6-trichloro-2-(2-cyclopropylhexoxycarbonyl)phenyl] oxalate
CID 87273256
2-oxo-2-[3,4,6-trichloro-2-(3-cyclopropyl-3-methylbutoxy)carbonylphenoxy]acetic acid
CID 152554579

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[3,4,6-trichloro-2-(3-ethylheptoxycarbonyl)phenoxy]acetic acid?
The IUPAC name of 2-oxo-2-[3,4,6-trichloro-2-(3-ethylheptoxycarbonyl)phenoxy]acetic acid (CID 154320986) is 2-oxo-2-[3,4,6-trichloro-2-(3-ethylheptoxycarbonyl)phenoxy]acetic acid.
What is the SMILES notation for 2-oxo-2-[3,4,6-trichloro-2-(3-ethylheptoxycarbonyl)phenoxy]acetic acid?
The canonical SMILES for 2-oxo-2-[3,4,6-trichloro-2-(3-ethylheptoxycarbonyl)phenoxy]acetic acid is CCCCC(CC)CCOC(=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-(3-ethylheptoxycarbonyl)phenoxy]acetic acid?
The InChIKey is BUGARHCJTCYSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl3O6/c1-3-5-6-10(4-2)7-8-26-17(24)13-14(21)11(19)9-12(20)15(13)27-18(25)16(22)23/h9-10H,3-8H2,1-2H3,(H,22,23).
What are the key properties of 2-oxo-2-[3,4,6-trichloro-2-(3-ethylheptoxycarbonyl)phenoxy]acetic acid?
2-oxo-2-[3,4,6-trichloro-2-(3-ethylheptoxycarbonyl)phenoxy]acetic acid has a molecular weight of 439.72 g/mol, XLogP of 5.40, 9 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-ethylheptoxycarbonyl)phenoxy]acetic acid is sourced from PubChem (CID 154320986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).