2-[2-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3,4,6-trichlorophenoxy]-2-oxoacetic acid

C17H15Cl3O6 — CID 154000520

IUPAC2-[2-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3,4,6-trichlorophenoxy]-2-oxoacetic acid
SMILESO=C(O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC1CC2CCC1C2
InChIInChI=1S/C17H15Cl3O6/c18-10-5-11(19)14(26-17(24)15(21)22)12(13(10)20)16(23)25-6-9-4-7-1-2-8(9)3-7/h5,7-9H,1-4,6H2,(H,21,22)
InChIKeyQDUSBEFXGXDXNX-UHFFFAOYSA-N
MW421.66 g/mol
LogP4.23
Rot. Bonds4

About 2-[2-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3,4,6-trichlorophenoxy]-2-oxoacetic acid

2-[2-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3,4,6-trichlorophenoxy]-2-oxoacetic acid (PubChem CID 154000520) has the molecular formula C17H15Cl3O6 and a molecular weight of 421.66 g/mol. Its IUPAC name is 2-[2-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3,4,6-trichlorophenoxy]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3,4,6-trichlorophenoxy]-2-oxoacetic acid
PubChem CID154000520
Molecular FormulaC17H15Cl3O6
Molecular Weight421.66 g/mol
Exact Mass419.99
IUPAC Name2-[2-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3,4,6-trichlorophenoxy]-2-oxoacetic acid
SMILESO=C(O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC1CC2CCC1C2
InChIInChI=1S/C17H15Cl3O6/c18-10-5-11(19)14(26-17(24)15(21)22)12(13(10)20)16(23)25-6-9-4-7-1-2-8(9)3-7/h5,7-9H,1-4,6H2,(H,21,22)
InChIKeyQDUSBEFXGXDXNX-UHFFFAOYSA-N
XLogP4.23
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.66
LogP ≤ 54.23
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

1-O-[3,4,6-trichloro-2-[(2-methylcyclopropyl)methoxycarbonyl]phenyl] 2-O-[3,4,6-trichloro-2-[[(2S)-2-methylcyclopropyl]methoxycarbonyl]phenyl] oxalate
CID 89398716
bis[2-[2-(2-bicyclo[2.1.1]hexanyl)ethoxycarbonyl]-3,4,6-trichlorophenyl] oxalate
CID 87273523
2-bicyclo[2.2.1]heptanylmethyl 5-amino-2,3-dichlorobenzoate
CID 107199072
2-oxo-2-[3,4,6-trichloro-2-(3-cyclopropyl-3-methylbutoxy)carbonylphenoxy]acetic acid
CID 152554579
bis[3,4,6-trichloro-2-[(3-methyl-2-propylcyclobutyl)methoxycarbonyl]phenyl] oxalate
CID 87273143
bis[2-[(2-butan-2-ylcyclobutyl)methoxycarbonyl]-3,4,6-trichlorophenyl] oxalate
CID 87273163
bis[3,4,6-trichloro-2-[(2-methyl-4-propylcyclobutyl)methoxycarbonyl]phenyl] oxalate
CID 87273191
2-oxo-2-[3,4,6-trichloro-2-(2,2-dimethylpentoxycarbonyl)phenoxy]acetic acid
CID 150112016
2-oxo-2-[3,4,6-trichloro-2-(4-methylpentoxycarbonyl)phenoxy]acetic acid
CID 87275812
bis[3,4,6-trichloro-2-[(2,2,4-trimethylcyclopentyl)methoxycarbonyl]phenyl] oxalate
CID 87273145
2-bicyclo[2.2.1]heptanylmethyl 2,6-dimethoxybenzoate
CID 110190393
bis[3,4,6-trichloro-2-[2-(3,4-dimethylcyclopentyl)ethoxycarbonyl]phenyl] oxalate
CID 87272822

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3,4,6-trichlorophenoxy]-2-oxoacetic acid?
The IUPAC name of 2-[2-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3,4,6-trichlorophenoxy]-2-oxoacetic acid (CID 154000520) is 2-[2-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3,4,6-trichlorophenoxy]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3,4,6-trichlorophenoxy]-2-oxoacetic acid?
The canonical SMILES for 2-[2-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3,4,6-trichlorophenoxy]-2-oxoacetic acid is O=C(O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC1CC2CCC1C2.
What is the InChIKey of 2-[2-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3,4,6-trichlorophenoxy]-2-oxoacetic acid?
The InChIKey is QDUSBEFXGXDXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl3O6/c18-10-5-11(19)14(26-17(24)15(21)22)12(13(10)20)16(23)25-6-9-4-7-1-2-8(9)3-7/h5,7-9H,1-4,6H2,(H,21,22).
What are the key properties of 2-[2-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3,4,6-trichlorophenoxy]-2-oxoacetic acid?
2-[2-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3,4,6-trichlorophenoxy]-2-oxoacetic acid has a molecular weight of 421.66 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3,4,6-trichlorophenoxy]-2-oxoacetic acid is sourced from PubChem (CID 154000520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).