bis[3,4,6-trichloro-2-(3,7-dimethyloctoxycarbonyl)phenyl] oxalate

C36H44Cl6O8 — CID 87273550

IUPACbis[3,4,6-trichloro-2-(3,7-dimethyloctoxycarbonyl)phenyl] oxalate
SMILESCC(C)CCCC(C)CCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC(C)CCCC(C)C
InChIInChI=1S/C36H44Cl6O8/c1-19(2)9-7-11-21(5)13-15-47-33(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)48-16-14-22(6)12-8-10-20(3)4/h17-22H,7-16H2,1-6H3
InChIKeyVDDNLGPAVORESE-UHFFFAOYSA-N
MW817.46 g/mol
LogP12.14
Rot. Bonds18

About bis[3,4,6-trichloro-2-(3,7-dimethyloctoxycarbonyl)phenyl] oxalate

bis[3,4,6-trichloro-2-(3,7-dimethyloctoxycarbonyl)phenyl] oxalate (PubChem CID 87273550) has the molecular formula C36H44Cl6O8 and a molecular weight of 817.46 g/mol. Its IUPAC name is bis[3,4,6-trichloro-2-(3,7-dimethyloctoxycarbonyl)phenyl] oxalate.

Molecular Properties

Compound Namebis[3,4,6-trichloro-2-(3,7-dimethyloctoxycarbonyl)phenyl] oxalate
PubChem CID87273550
Molecular FormulaC36H44Cl6O8
Molecular Weight817.46 g/mol
Exact Mass814.12
IUPAC Namebis[3,4,6-trichloro-2-(3,7-dimethyloctoxycarbonyl)phenyl] oxalate
SMILESCC(C)CCCC(C)CCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC(C)CCCC(C)C
InChIInChI=1S/C36H44Cl6O8/c1-19(2)9-7-11-21(5)13-15-47-33(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)48-16-14-22(6)12-8-10-20(3)4/h17-22H,7-16H2,1-6H3
InChIKeyVDDNLGPAVORESE-UHFFFAOYSA-N
XLogP12.14
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.46
LogP ≤ 512.14
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-(5-methylhexoxycarbonyl)phenyl] oxalate
CID 86342321
2-oxo-2-[3,4,6-trichloro-2-(4-methylpentoxycarbonyl)phenoxy]acetic acid
CID 87275812
bis[3,4,6-trichloro-2-(6-methylnonoxycarbonyl)phenyl] oxalate
CID 87273334
bis[3,4,6-trichloro-2-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] oxalate
CID 87273272
bis[3,4,6-trichloro-2-(4-ethyl-3-methylhexoxy)carbonylphenyl] oxalate
CID 87272971
bis[3,4,6-trichloro-2-(3,4-dimethylheptoxycarbonyl)phenyl] oxalate
CID 87272775
bis[3,4,6-trichloro-2-(3-ethyl-5-methylhexoxy)carbonylphenyl] oxalate
CID 87273304
2-O-[3,4,6-trichloro-2-[2-(2,5-dimethylcyclopentyl)ethoxycarbonyl]phenyl] 1-O-[3,4,6-trichloro-2-(4,7-dimethyloctoxycarbonyl)phenyl] oxalate
CID 88957969
bis[3,4,6-trichloro-2-(2-methylnonoxycarbonyl)phenyl] oxalate
CID 87273097
bis[3,4,6-trichloro-2-[3-(1-methylcyclobutyl)butoxycarbonyl]phenyl] oxalate
CID 88957960
bis[3,4,6-trichloro-2-(4-cyclopropylpentoxycarbonyl)phenyl] oxalate
CID 87272808
2-oxo-2-[3,4,6-trichloro-2-(4,5-dimethylhexoxycarbonyl)phenoxy]acetic acid
CID 151134332

Frequently Asked Questions

What is the IUPAC name of bis[3,4,6-trichloro-2-(3,7-dimethyloctoxycarbonyl)phenyl] oxalate?
The IUPAC name of bis[3,4,6-trichloro-2-(3,7-dimethyloctoxycarbonyl)phenyl] oxalate (CID 87273550) is bis[3,4,6-trichloro-2-(3,7-dimethyloctoxycarbonyl)phenyl] oxalate.
What is the SMILES notation for bis[3,4,6-trichloro-2-(3,7-dimethyloctoxycarbonyl)phenyl] oxalate?
The canonical SMILES for bis[3,4,6-trichloro-2-(3,7-dimethyloctoxycarbonyl)phenyl] oxalate is CC(C)CCCC(C)CCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC(C)CCCC(C)C.
What is the InChIKey of bis[3,4,6-trichloro-2-(3,7-dimethyloctoxycarbonyl)phenyl] oxalate?
The InChIKey is VDDNLGPAVORESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44Cl6O8/c1-19(2)9-7-11-21(5)13-15-47-33(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)48-16-14-22(6)12-8-10-20(3)4/h17-22H,7-16H2,1-6H3.
What are the key properties of bis[3,4,6-trichloro-2-(3,7-dimethyloctoxycarbonyl)phenyl] oxalate?
bis[3,4,6-trichloro-2-(3,7-dimethyloctoxycarbonyl)phenyl] oxalate has a molecular weight of 817.46 g/mol, XLogP of 12.14, 18 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-(3,7-dimethyloctoxycarbonyl)phenyl] oxalate is sourced from PubChem (CID 87273550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).