bis[3,4,6-trichloro-2-(3,3-dimethylhexoxycarbonyl)phenyl] oxalate

C32H36Cl6O8 — CID 87272823

IUPACbis[3,4,6-trichloro-2-(3,3-dimethylhexoxycarbonyl)phenyl] oxalate
SMILESCCCC(C)(C)CCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC(C)(C)CCC
InChIInChI=1S/C32H36Cl6O8/c1-7-9-31(3,4)11-13-43-27(39)21-23(37)17(33)15-19(35)25(21)45-29(41)30(42)46-26-20(36)16-18(34)24(38)22(26)28(40)44-14-12-32(5,6)10-8-2/h15-16H,7-14H2,1-6H3
InChIKeyUYEYXCZWHAFEMR-UHFFFAOYSA-N
MW761.35 g/mol
LogP10.86
Rot. Bonds14

About bis[3,4,6-trichloro-2-(3,3-dimethylhexoxycarbonyl)phenyl] oxalate

bis[3,4,6-trichloro-2-(3,3-dimethylhexoxycarbonyl)phenyl] oxalate (PubChem CID 87272823) has the molecular formula C32H36Cl6O8 and a molecular weight of 761.35 g/mol. Its IUPAC name is bis[3,4,6-trichloro-2-(3,3-dimethylhexoxycarbonyl)phenyl] oxalate.

Molecular Properties

Compound Namebis[3,4,6-trichloro-2-(3,3-dimethylhexoxycarbonyl)phenyl] oxalate
PubChem CID87272823
Molecular FormulaC32H36Cl6O8
Molecular Weight761.35 g/mol
Exact Mass758.05
IUPAC Namebis[3,4,6-trichloro-2-(3,3-dimethylhexoxycarbonyl)phenyl] oxalate
SMILESCCCC(C)(C)CCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC(C)(C)CCC
InChIInChI=1S/C32H36Cl6O8/c1-7-9-31(3,4)11-13-43-27(39)21-23(37)17(33)15-19(35)25(21)45-29(41)30(42)46-26-20(36)16-18(34)24(38)22(26)28(40)44-14-12-32(5,6)10-8-2/h15-16H,7-14H2,1-6H3
InChIKeyUYEYXCZWHAFEMR-UHFFFAOYSA-N
XLogP10.86
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.35
LogP ≤ 510.86
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

2-oxo-2-[3,4,6-trichloro-2-(2,2-dimethylpentoxycarbonyl)phenoxy]acetic acid
CID 150112016
bis[3,4,6-trichloro-2-(3-ethyl-3,4-dimethylpentoxy)carbonylphenyl] oxalate
CID 87272524
bis[3,4,6-trichloro-2-(2-cyclopropyl-2-methylpentoxy)carbonylphenyl] oxalate
CID 87273579
bis[3,4,6-trichloro-2-(3,4-dimethylheptoxycarbonyl)phenyl] oxalate
CID 87272775
2-oxo-2-[3,4,6-trichloro-2-(3-cyclopropyl-3-methylbutoxy)carbonylphenoxy]acetic acid
CID 152554579
bis[3,4,6-trichloro-2-(4-ethyl-3-methylhexoxy)carbonylphenyl] oxalate
CID 87272971
bis[3,4,6-trichloro-2-(2,3,3-trimethylbutoxycarbonyl)phenyl] oxalate
CID 88957821
bis[3,4,6-trichloro-2-[(1-propylcyclopropyl)methoxycarbonyl]phenyl] oxalate
CID 87275816
bis[3,4,6-trichloro-2-(6-methylnonoxycarbonyl)phenyl] oxalate
CID 87273334
bis[3,4,6-trichloro-2-[2-(2,3,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate
CID 87273121
bis[3,4,6-trichloro-2-(5-methylhexoxycarbonyl)phenyl] oxalate
CID 86342321
bis[3,4,6-trichloro-2-[2-(2-ethyl-3-methylcyclopropyl)ethoxycarbonyl]phenyl] oxalate
CID 87273210

Frequently Asked Questions

What is the IUPAC name of bis[3,4,6-trichloro-2-(3,3-dimethylhexoxycarbonyl)phenyl] oxalate?
The IUPAC name of bis[3,4,6-trichloro-2-(3,3-dimethylhexoxycarbonyl)phenyl] oxalate (CID 87272823) is bis[3,4,6-trichloro-2-(3,3-dimethylhexoxycarbonyl)phenyl] oxalate.
What is the SMILES notation for bis[3,4,6-trichloro-2-(3,3-dimethylhexoxycarbonyl)phenyl] oxalate?
The canonical SMILES for bis[3,4,6-trichloro-2-(3,3-dimethylhexoxycarbonyl)phenyl] oxalate is CCCC(C)(C)CCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC(C)(C)CCC.
What is the InChIKey of bis[3,4,6-trichloro-2-(3,3-dimethylhexoxycarbonyl)phenyl] oxalate?
The InChIKey is UYEYXCZWHAFEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl6O8/c1-7-9-31(3,4)11-13-43-27(39)21-23(37)17(33)15-19(35)25(21)45-29(41)30(42)46-26-20(36)16-18(34)24(38)22(26)28(40)44-14-12-32(5,6)10-8-2/h15-16H,7-14H2,1-6H3.
What are the key properties of bis[3,4,6-trichloro-2-(3,3-dimethylhexoxycarbonyl)phenyl] oxalate?
bis[3,4,6-trichloro-2-(3,3-dimethylhexoxycarbonyl)phenyl] oxalate has a molecular weight of 761.35 g/mol, XLogP of 10.86, 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-(3,3-dimethylhexoxycarbonyl)phenyl] oxalate is sourced from PubChem (CID 87272823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).