bis[3,4,6-trichloro-2-(3-ethyl-5-methylhexoxy)carbonylphenyl] oxalate

C34H40Cl6O8 — CID 87273304

IUPACbis[3,4,6-trichloro-2-(3-ethyl-5-methylhexoxy)carbonylphenyl] oxalate
SMILESCCC(CCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC(CC)CC(C)C)CC(C)C
InChIInChI=1S/C34H40Cl6O8/c1-7-19(13-17(3)4)9-11-45-31(41)25-27(39)21(35)15-23(37)29(25)47-33(43)34(44)48-30-24(38)16-22(36)28(40)26(30)32(42)46-12-10-20(8-2)14-18(5)6/h15-20H,7-14H2,1-6H3
InChIKeyPKHIKYLQLPPBLV-UHFFFAOYSA-N
MW789.40 g/mol
LogP11.36
Rot. Bonds16

About bis[3,4,6-trichloro-2-(3-ethyl-5-methylhexoxy)carbonylphenyl] oxalate

bis[3,4,6-trichloro-2-(3-ethyl-5-methylhexoxy)carbonylphenyl] oxalate (PubChem CID 87273304) 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-5-methylhexoxy)carbonylphenyl] oxalate.

Molecular Properties

Compound Namebis[3,4,6-trichloro-2-(3-ethyl-5-methylhexoxy)carbonylphenyl] oxalate
PubChem CID87273304
Molecular FormulaC34H40Cl6O8
Molecular Weight789.40 g/mol
Exact Mass786.09
IUPAC Namebis[3,4,6-trichloro-2-(3-ethyl-5-methylhexoxy)carbonylphenyl] oxalate
SMILESCCC(CCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC(CC)CC(C)C)CC(C)C
InChIInChI=1S/C34H40Cl6O8/c1-7-19(13-17(3)4)9-11-45-31(41)25-27(39)21(35)15-23(37)29(25)47-33(43)34(44)48-30-24(38)16-22(36)28(40)26(30)32(42)46-12-10-20(8-2)14-18(5)6/h15-20H,7-14H2,1-6H3
InChIKeyPKHIKYLQLPPBLV-UHFFFAOYSA-N
XLogP11.36
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
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[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
2-oxo-2-[3,4,6-trichloro-2-(3-ethylheptoxycarbonyl)phenoxy]acetic acid
CID 154320986
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-(1-methylcyclobutyl)butoxycarbonyl]phenyl] oxalate
CID 88957960
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-(3-ethyl-3,4-dimethylpentoxy)carbonylphenyl] oxalate
CID 87272524
bis[3,4,6-trichloro-2-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] oxalate
CID 87273272
bis[3,4,6-trichloro-2-(3-ethyl-2,4-dimethylpentoxy)carbonylphenyl] oxalate
CID 87272472
bis[3,4,6-trichloro-2-(4-cyclopropylpentoxycarbonyl)phenyl] oxalate
CID 87272808

Frequently Asked Questions

What is the IUPAC name of bis[3,4,6-trichloro-2-(3-ethyl-5-methylhexoxy)carbonylphenyl] oxalate?
The IUPAC name of bis[3,4,6-trichloro-2-(3-ethyl-5-methylhexoxy)carbonylphenyl] oxalate (CID 87273304) is bis[3,4,6-trichloro-2-(3-ethyl-5-methylhexoxy)carbonylphenyl] oxalate.
What is the SMILES notation for bis[3,4,6-trichloro-2-(3-ethyl-5-methylhexoxy)carbonylphenyl] oxalate?
The canonical SMILES for bis[3,4,6-trichloro-2-(3-ethyl-5-methylhexoxy)carbonylphenyl] oxalate is CCC(CCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC(CC)CC(C)C)CC(C)C.
What is the InChIKey of bis[3,4,6-trichloro-2-(3-ethyl-5-methylhexoxy)carbonylphenyl] oxalate?
The InChIKey is PKHIKYLQLPPBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40Cl6O8/c1-7-19(13-17(3)4)9-11-45-31(41)25-27(39)21(35)15-23(37)29(25)47-33(43)34(44)48-30-24(38)16-22(36)28(40)26(30)32(42)46-12-10-20(8-2)14-18(5)6/h15-20H,7-14H2,1-6H3.
What are the key properties of bis[3,4,6-trichloro-2-(3-ethyl-5-methylhexoxy)carbonylphenyl] oxalate?
bis[3,4,6-trichloro-2-(3-ethyl-5-methylhexoxy)carbonylphenyl] oxalate has a molecular weight of 789.40 g/mol, XLogP of 11.36, 16 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-5-methylhexoxy)carbonylphenyl] oxalate is sourced from PubChem (CID 87273304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).