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

C34H40Cl6O8 — CID 87272472

IUPACbis[3,4,6-trichloro-2-(3-ethyl-2,4-dimethylpentoxy)carbonylphenyl] oxalate
SMILESCCC(C(C)C)C(C)COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC(C)C(CC)C(C)C
InChIInChI=1S/C34H40Cl6O8/c1-9-19(15(3)4)17(7)13-45-31(41)25-27(39)21(35)11-23(37)29(25)47-33(43)34(44)48-30-24(38)12-22(36)28(40)26(30)32(42)46-14-18(8)20(10-2)16(5)6/h11-12,15-20H,9-10,13-14H2,1-8H3
InChIKeyMFOPMUQQIDBYHQ-UHFFFAOYSA-N
MW789.40 g/mol
LogP11.07
Rot. Bonds14

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

bis[3,4,6-trichloro-2-(3-ethyl-2,4-dimethylpentoxy)carbonylphenyl] oxalate (PubChem CID 87272472) 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-2,4-dimethylpentoxy)carbonylphenyl] oxalate.

Molecular Properties

Compound Namebis[3,4,6-trichloro-2-(3-ethyl-2,4-dimethylpentoxy)carbonylphenyl] oxalate
PubChem CID87272472
Molecular FormulaC34H40Cl6O8
Molecular Weight789.40 g/mol
Exact Mass786.09
IUPAC Namebis[3,4,6-trichloro-2-(3-ethyl-2,4-dimethylpentoxy)carbonylphenyl] oxalate
SMILESCCC(C(C)C)C(C)COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC(C)C(CC)C(C)C
InChIInChI=1S/C34H40Cl6O8/c1-9-19(15(3)4)17(7)13-45-31(41)25-27(39)21(35)11-23(37)29(25)47-33(43)34(44)48-30-24(38)12-22(36)28(40)26(30)32(42)46-14-18(8)20(10-2)16(5)6/h11-12,15-20H,9-10,13-14H2,1-8H3
InChIKeyMFOPMUQQIDBYHQ-UHFFFAOYSA-N
XLogP11.07
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 ≤ 511.07
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[3,4,6-trichloro-2-(2,3,3-trimethylbutoxycarbonyl)phenyl] oxalate
CID 88957821
bis[3,4,6-trichloro-2-(4-ethyl-3-methylhexoxy)carbonylphenyl] oxalate
CID 87272971
1-O-[3,4,6-trichloro-2-[2-methyl-3-[(2R)-2-methylcyclopropyl]butoxy]carbonylphenyl] 2-O-[3,4,6-trichloro-2-[2-methyl-3-[(2S)-2-methylcyclopropyl]butoxy]carbonylphenyl] oxalate
CID 89398704
bis[3,4,6-trichloro-2-(2-methylnonoxycarbonyl)phenyl] oxalate
CID 87273097
bis[3,4,6-trichloro-2-(3,4-dimethylheptoxycarbonyl)phenyl] oxalate
CID 87272775
bis[2,3,5-trichloro-6-(2-methylbutoxycarbonyl)phenyl] oxalate
CID 87272541
bis[3,4,6-trichloro-2-[2-(2-methylcyclopropyl)propoxycarbonyl]phenyl] oxalate
CID 87272895
bis[3,4,6-trichloro-2-(3,7-dimethyloctoxycarbonyl)phenyl] oxalate
CID 87273550
bis[3,4,6-trichloro-2-(3-ethyl-5-methylhexoxy)carbonylphenyl] oxalate
CID 87273304
bis[3,4,6-trichloro-2-(6-methylnonoxycarbonyl)phenyl] oxalate
CID 87273334
bis[3,4,6-trichloro-2-[2-(2-propylcyclopropyl)propoxycarbonyl]phenyl] oxalate
CID 87273130
bis[3,4,6-trichloro-2-(5-methylhexoxycarbonyl)phenyl] oxalate
CID 86342321

Frequently Asked Questions

What is the IUPAC name of bis[3,4,6-trichloro-2-(3-ethyl-2,4-dimethylpentoxy)carbonylphenyl] oxalate?
The IUPAC name of bis[3,4,6-trichloro-2-(3-ethyl-2,4-dimethylpentoxy)carbonylphenyl] oxalate (CID 87272472) is bis[3,4,6-trichloro-2-(3-ethyl-2,4-dimethylpentoxy)carbonylphenyl] oxalate.
What is the SMILES notation for bis[3,4,6-trichloro-2-(3-ethyl-2,4-dimethylpentoxy)carbonylphenyl] oxalate?
The canonical SMILES for bis[3,4,6-trichloro-2-(3-ethyl-2,4-dimethylpentoxy)carbonylphenyl] oxalate is CCC(C(C)C)C(C)COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC(C)C(CC)C(C)C.
What is the InChIKey of bis[3,4,6-trichloro-2-(3-ethyl-2,4-dimethylpentoxy)carbonylphenyl] oxalate?
The InChIKey is MFOPMUQQIDBYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40Cl6O8/c1-9-19(15(3)4)17(7)13-45-31(41)25-27(39)21(35)11-23(37)29(25)47-33(43)34(44)48-30-24(38)12-22(36)28(40)26(30)32(42)46-14-18(8)20(10-2)16(5)6/h11-12,15-20H,9-10,13-14H2,1-8H3.
What are the key properties of bis[3,4,6-trichloro-2-(3-ethyl-2,4-dimethylpentoxy)carbonylphenyl] oxalate?
bis[3,4,6-trichloro-2-(3-ethyl-2,4-dimethylpentoxy)carbonylphenyl] oxalate has a molecular weight of 789.40 g/mol, XLogP of 11.07, 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-2,4-dimethylpentoxy)carbonylphenyl] oxalate is sourced from PubChem (CID 87272472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).