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

C36H44Cl6O8 — CID 87273097

IUPACbis[3,4,6-trichloro-2-(2-methylnonoxycarbonyl)phenyl] oxalate
SMILESCCCCCCCC(C)COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC(C)CCCCCCC
InChIInChI=1S/C36H44Cl6O8/c1-5-7-9-11-13-15-21(3)19-47-33(43)27-29(41)23(37)17-25(39)31(27)49-35(45)36(46)50-32-26(40)18-24(38)30(42)28(32)34(44)48-20-22(4)16-14-12-10-8-6-2/h17-18,21-22H,5-16,19-20H2,1-4H3
InChIKeyJRXVGGNUNSMBFS-UHFFFAOYSA-N
MW817.46 g/mol
LogP12.42
Rot. Bonds20

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

bis[3,4,6-trichloro-2-(2-methylnonoxycarbonyl)phenyl] oxalate (PubChem CID 87273097) has the molecular formula C36H44Cl6O8 and a molecular weight of 817.46 g/mol. Its IUPAC name is bis[3,4,6-trichloro-2-(2-methylnonoxycarbonyl)phenyl] oxalate.

Molecular Properties

Compound Namebis[3,4,6-trichloro-2-(2-methylnonoxycarbonyl)phenyl] oxalate
PubChem CID87273097
Molecular FormulaC36H44Cl6O8
Molecular Weight817.46 g/mol
Exact Mass814.12
IUPAC Namebis[3,4,6-trichloro-2-(2-methylnonoxycarbonyl)phenyl] oxalate
SMILESCCCCCCCC(C)COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC(C)CCCCCCC
InChIInChI=1S/C36H44Cl6O8/c1-5-7-9-11-13-15-21(3)19-47-33(43)27-29(41)23(37)17-25(39)31(27)49-35(45)36(46)50-32-26(40)18-24(38)30(42)28(32)34(44)48-20-22(4)16-14-12-10-8-6-2/h17-18,21-22H,5-16,19-20H2,1-4H3
InChIKeyJRXVGGNUNSMBFS-UHFFFAOYSA-N
XLogP12.42
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.46
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(6-methylnonoxycarbonyl)phenyl] oxalate
CID 87273334
bis[3,4,6-trichloro-2-(2-cyclopropylhexoxycarbonyl)phenyl] oxalate
CID 87273256
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-(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-(3-ethyl-2,4-dimethylpentoxy)carbonylphenyl] oxalate
CID 87272472
bis[3,4,6-trichloro-2-(4-ethyl-3-methylhexoxy)carbonylphenyl] oxalate
CID 87272971
bis[3,4,6-trichloro-2-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] oxalate
CID 87273272
bis[3,4,6-trichloro-2-[2-(2-propylcyclopropyl)propoxycarbonyl]phenyl] oxalate
CID 87273130
bis[3,4,6-trichloro-2-[2-(3-methylcyclopentyl)propoxycarbonyl]phenyl] oxalate
CID 87272614
bis[3,4,6-trichloro-2-(3-ethyl-5-methylhexoxy)carbonylphenyl] oxalate
CID 87273304

Frequently Asked Questions

What is the IUPAC name of bis[3,4,6-trichloro-2-(2-methylnonoxycarbonyl)phenyl] oxalate?
The IUPAC name of bis[3,4,6-trichloro-2-(2-methylnonoxycarbonyl)phenyl] oxalate (CID 87273097) is bis[3,4,6-trichloro-2-(2-methylnonoxycarbonyl)phenyl] oxalate.
What is the SMILES notation for bis[3,4,6-trichloro-2-(2-methylnonoxycarbonyl)phenyl] oxalate?
The canonical SMILES for bis[3,4,6-trichloro-2-(2-methylnonoxycarbonyl)phenyl] oxalate is CCCCCCCC(C)COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC(C)CCCCCCC.
What is the InChIKey of bis[3,4,6-trichloro-2-(2-methylnonoxycarbonyl)phenyl] oxalate?
The InChIKey is JRXVGGNUNSMBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44Cl6O8/c1-5-7-9-11-13-15-21(3)19-47-33(43)27-29(41)23(37)17-25(39)31(27)49-35(45)36(46)50-32-26(40)18-24(38)30(42)28(32)34(44)48-20-22(4)16-14-12-10-8-6-2/h17-18,21-22H,5-16,19-20H2,1-4H3.
What are the key properties of bis[3,4,6-trichloro-2-(2-methylnonoxycarbonyl)phenyl] oxalate?
bis[3,4,6-trichloro-2-(2-methylnonoxycarbonyl)phenyl] oxalate has a molecular weight of 817.46 g/mol, XLogP of 12.42, 20 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-(2-methylnonoxycarbonyl)phenyl] oxalate is sourced from PubChem (CID 87273097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).