bis[3,4,6-trichloro-2-(3-ethyl-3,4-dimethylpentoxy)carbonylphenyl] oxalate

C34H40Cl6O8 — CID 87272524

IUPACbis[3,4,6-trichloro-2-(3-ethyl-3,4-dimethylpentoxy)carbonylphenyl] oxalate
SMILESCCC(C)(CCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC(C)(CC)C(C)C)C(C)C
InChIInChI=1S/C34H40Cl6O8/c1-9-33(7,17(3)4)11-13-45-29(41)23-25(39)19(35)15-21(37)27(23)47-31(43)32(44)48-28-22(38)16-20(36)26(40)24(28)30(42)46-14-12-34(8,10-2)18(5)6/h15-18H,9-14H2,1-8H3
InChIKeyDCHWVVMDXKTUER-UHFFFAOYSA-N
MW789.40 g/mol
LogP11.36
Rot. Bonds14

About bis[3,4,6-trichloro-2-(3-ethyl-3,4-dimethylpentoxy)carbonylphenyl] oxalate

bis[3,4,6-trichloro-2-(3-ethyl-3,4-dimethylpentoxy)carbonylphenyl] oxalate (PubChem CID 87272524) has the molecular formula C34H40Cl6O8 and a molecular weight of 789.40 g/mol. Its IUPAC name is bis[3,4,6-trichloro-2-(3-ethyl-3,4-dimethylpentoxy)carbonylphenyl] oxalate.

Molecular Properties

Compound Namebis[3,4,6-trichloro-2-(3-ethyl-3,4-dimethylpentoxy)carbonylphenyl] oxalate
PubChem CID87272524
Molecular FormulaC34H40Cl6O8
Molecular Weight789.40 g/mol
Exact Mass786.09
IUPAC Namebis[3,4,6-trichloro-2-(3-ethyl-3,4-dimethylpentoxy)carbonylphenyl] oxalate
SMILESCCC(C)(CCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC(C)(CC)C(C)C)C(C)C
InChIInChI=1S/C34H40Cl6O8/c1-9-33(7,17(3)4)11-13-45-29(41)23-25(39)19(35)15-21(37)27(23)47-31(43)32(44)48-28-22(38)16-20(36)26(40)24(28)30(42)46-14-12-34(8,10-2)18(5)6/h15-18H,9-14H2,1-8H3
InChIKeyDCHWVVMDXKTUER-UHFFFAOYSA-N
XLogP11.36
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.40
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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(2,4,5-trichloro-6-carbopentoxyphenyl) oxalate
CID 93137
Chwastox D
CID 23673659
Bis(2,3,5-trichloro-6-((pentyloxy)carbonyl)phenyl) oxalate
CID 3018575
Bis(2-butoxycarbonyl-3,4,6-trichlorophenyl) oxalate
CID 15811956
Dicamba with 2,4-D
CID 24735
Dicamba-MCPA mixt.
CID 119062
2-(4-Chloro-2-methylphenoxy)propanoic acid;3,6-dichloro-2-methoxybenzoic acid
CID 185902
Benzoic acid, 3,6-dichloro-2-methoxy-, mixt. with (2,4-dichlorophenoxy)acetic acid and 2-(2,4-dichlorophenoxy)propanoic acid
CID 155993
3,6-Dichloro-2-methoxybenzoic acid mixt. with 2-(4-chloro-2-methylphenoxy)propanoic acid and (2,4-dichlorophenoxy)acetic acid
CID 11686101
3,6-Dichloro-2-methoxybenzoic acid mixt. with (2,4-dichlorophenoxy)acetic acid and disodium methylarsonate
CID 165360495
Bis(3,4,6-trichloro-2-methoxycarbonylphenyl) oxalate
CID 13828086
2,2'-[(1,2-Dioxoethane-1,2-diyl)bis(oxy)]bis(3,5,6-trichlorobenzoic acid)
CID 14009273

Frequently Asked Questions

What is the IUPAC name of bis[3,4,6-trichloro-2-(3-ethyl-3,4-dimethylpentoxy)carbonylphenyl] oxalate?
The IUPAC name of bis[3,4,6-trichloro-2-(3-ethyl-3,4-dimethylpentoxy)carbonylphenyl] oxalate (CID 87272524) is bis[3,4,6-trichloro-2-(3-ethyl-3,4-dimethylpentoxy)carbonylphenyl] oxalate.
What is the SMILES notation for bis[3,4,6-trichloro-2-(3-ethyl-3,4-dimethylpentoxy)carbonylphenyl] oxalate?
The canonical SMILES for bis[3,4,6-trichloro-2-(3-ethyl-3,4-dimethylpentoxy)carbonylphenyl] oxalate is CCC(C)(CCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC(C)(CC)C(C)C)C(C)C.
What is the InChIKey of bis[3,4,6-trichloro-2-(3-ethyl-3,4-dimethylpentoxy)carbonylphenyl] oxalate?
The InChIKey is DCHWVVMDXKTUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40Cl6O8/c1-9-33(7,17(3)4)11-13-45-29(41)23-25(39)19(35)15-21(37)27(23)47-31(43)32(44)48-28-22(38)16-20(36)26(40)24(28)30(42)46-14-12-34(8,10-2)18(5)6/h15-18H,9-14H2,1-8H3.
What are the key properties of bis[3,4,6-trichloro-2-(3-ethyl-3,4-dimethylpentoxy)carbonylphenyl] oxalate?
bis[3,4,6-trichloro-2-(3-ethyl-3,4-dimethylpentoxy)carbonylphenyl] oxalate has a molecular weight of 789.40 g/mol, XLogP of 11.36, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3,4,6-trichloro-2-(3-ethyl-3,4-dimethylpentoxy)carbonylphenyl] oxalate is sourced from PubChem (CID 87272524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).