bis[3,4,6-trichloro-2-(5-methylhexoxycarbonyl)phenyl] oxalate

C30H32Cl6O8 — CID 86342321

IUPACbis[3,4,6-trichloro-2-(5-methylhexoxycarbonyl)phenyl] oxalate
SMILESCC(C)CCCCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCCCC(C)C
InChIInChI=1S/C30H32Cl6O8/c1-15(2)9-5-7-11-41-27(37)21-23(35)17(31)13-19(33)25(21)43-29(39)30(40)44-26-20(34)14-18(32)24(36)22(26)28(38)42-12-8-6-10-16(3)4/h13-16H,5-12H2,1-4H3
InChIKeyCLTGWOVHMDDEMW-UHFFFAOYSA-N
MW733.30 g/mol
LogP10.08
Rot. Bonds14

About bis[3,4,6-trichloro-2-(5-methylhexoxycarbonyl)phenyl] oxalate

bis[3,4,6-trichloro-2-(5-methylhexoxycarbonyl)phenyl] oxalate (PubChem CID 86342321) has the molecular formula C30H32Cl6O8 and a molecular weight of 733.30 g/mol. Its IUPAC name is bis[3,4,6-trichloro-2-(5-methylhexoxycarbonyl)phenyl] oxalate.

Molecular Properties

Compound Namebis[3,4,6-trichloro-2-(5-methylhexoxycarbonyl)phenyl] oxalate
PubChem CID86342321
Molecular FormulaC30H32Cl6O8
Molecular Weight733.30 g/mol
Exact Mass730.02
IUPAC Namebis[3,4,6-trichloro-2-(5-methylhexoxycarbonyl)phenyl] oxalate
SMILESCC(C)CCCCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCCCC(C)C
InChIInChI=1S/C30H32Cl6O8/c1-15(2)9-5-7-11-41-27(37)21-23(35)17(31)13-19(33)25(21)43-29(39)30(40)44-26-20(34)14-18(32)24(36)22(26)28(38)42-12-8-6-10-16(3)4/h13-16H,5-12H2,1-4H3
InChIKeyCLTGWOVHMDDEMW-UHFFFAOYSA-N
XLogP10.08
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.30
LogP ≤ 510.08
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

2-oxo-2-[3,4,6-trichloro-2-(4-methylpentoxycarbonyl)phenoxy]acetic acid
CID 87275812
bis[3,4,6-trichloro-2-(3,7-dimethyloctoxycarbonyl)phenyl] oxalate
CID 87273550
bis[3,4,6-trichloro-2-(6-methylnonoxycarbonyl)phenyl] oxalate
CID 87273334
bis[3,4,6-trichloro-2-(4-cyclopropylpentoxycarbonyl)phenyl] oxalate
CID 87272808
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-oxo-2-[3,4,6-trichloro-2-(4,5-dimethylhexoxycarbonyl)phenoxy]acetic acid
CID 151134332
bis[3,4,6-trichloro-2-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] oxalate
CID 87273272
bis[3,4,6-trichloro-2-(2-methylnonoxycarbonyl)phenyl] oxalate
CID 87273097
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-[3-(1-methylcyclobutyl)butoxycarbonyl]phenyl] oxalate
CID 88957960

Frequently Asked Questions

What is the IUPAC name of bis[3,4,6-trichloro-2-(5-methylhexoxycarbonyl)phenyl] oxalate?
The IUPAC name of bis[3,4,6-trichloro-2-(5-methylhexoxycarbonyl)phenyl] oxalate (CID 86342321) is bis[3,4,6-trichloro-2-(5-methylhexoxycarbonyl)phenyl] oxalate.
What is the SMILES notation for bis[3,4,6-trichloro-2-(5-methylhexoxycarbonyl)phenyl] oxalate?
The canonical SMILES for bis[3,4,6-trichloro-2-(5-methylhexoxycarbonyl)phenyl] oxalate is CC(C)CCCCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCCCC(C)C.
What is the InChIKey of bis[3,4,6-trichloro-2-(5-methylhexoxycarbonyl)phenyl] oxalate?
The InChIKey is CLTGWOVHMDDEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl6O8/c1-15(2)9-5-7-11-41-27(37)21-23(35)17(31)13-19(33)25(21)43-29(39)30(40)44-26-20(34)14-18(32)24(36)22(26)28(38)42-12-8-6-10-16(3)4/h13-16H,5-12H2,1-4H3.
What are the key properties of bis[3,4,6-trichloro-2-(5-methylhexoxycarbonyl)phenyl] oxalate?
bis[3,4,6-trichloro-2-(5-methylhexoxycarbonyl)phenyl] oxalate has a molecular weight of 733.30 g/mol, XLogP of 10.08, 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-(5-methylhexoxycarbonyl)phenyl] oxalate is sourced from PubChem (CID 86342321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).