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

C35H40Cl6O8 — CID 88957969

IUPAC2-O-[3,4,6-trichloro-2-[2-(2,5-dimethylcyclopentyl)ethoxycarbonyl]phenyl] 1-O-[3,4,6-trichloro-2-(4,7-dimethyloctoxycarbonyl)phenyl] oxalate
SMILESCC(C)CCC(C)CCCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC1C(C)CCC1C
InChIInChI=1S/C35H40Cl6O8/c1-17(2)8-9-18(3)7-6-13-46-32(42)26-28(40)22(36)15-24(38)30(26)48-34(44)35(45)49-31-25(39)16-23(37)29(41)27(31)33(43)47-14-12-21-19(4)10-11-20(21)5/h15-21H,6-14H2,1-5H3
InChIKeyMDVOTXOMGBQMIQ-UHFFFAOYSA-N
MW801.41 g/mol
LogP11.36
Rot. Bonds14

About 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

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 (PubChem CID 88957969) has the molecular formula C35H40Cl6O8 and a molecular weight of 801.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-O-[3,4,6-trichloro-2-[2-(2,5-dimethylcyclopentyl)ethoxycarbonyl]phenyl] 1-O-[3,4,6-trichloro-2-(4,7-dimethyloctoxycarbonyl)phenyl] oxalate
PubChem CID88957969
Molecular FormulaC35H40Cl6O8
Molecular Weight801.41 g/mol
Exact Mass798.09
IUPAC Name2-O-[3,4,6-trichloro-2-[2-(2,5-dimethylcyclopentyl)ethoxycarbonyl]phenyl] 1-O-[3,4,6-trichloro-2-(4,7-dimethyloctoxycarbonyl)phenyl] oxalate
SMILESCC(C)CCC(C)CCCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC1C(C)CCC1C
InChIInChI=1S/C35H40Cl6O8/c1-17(2)8-9-18(3)7-6-13-46-32(42)26-28(40)22(36)15-24(38)30(26)48-34(44)35(45)49-31-25(39)16-23(37)29(41)27(31)33(43)47-14-12-21-19(4)10-11-20(21)5/h15-21H,6-14H2,1-5H3
InChIKeyMDVOTXOMGBQMIQ-UHFFFAOYSA-N
XLogP11.36
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.41
LogP ≤ 511.36
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'}

Analyze 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 with MolForge

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Related Compounds

bis[3,4,6-trichloro-2-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] oxalate
CID 87273272
bis[3,4,6-trichloro-2-(3,7-dimethyloctoxycarbonyl)phenyl] oxalate
CID 87273550
bis[3,4,6-trichloro-2-(5-methylhexoxycarbonyl)phenyl] oxalate
CID 86342321
bis[3,4,6-trichloro-2-(4-cyclopropylpentoxycarbonyl)phenyl] oxalate
CID 87272808
2-oxo-2-[3,4,6-trichloro-2-(4-methylpentoxycarbonyl)phenoxy]acetic acid
CID 87275812
bis[3,4,6-trichloro-2-[2-(2,3,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate
CID 87273121
bis[3,4,6-trichloro-2-(6-methylnonoxycarbonyl)phenyl] oxalate
CID 87273334
bis[3,4,6-trichloro-2-[2-(3,4-dimethylcyclopentyl)ethoxycarbonyl]phenyl] oxalate
CID 87272822
bis[3,4,6-trichloro-2-(5-cyclopropylpentoxycarbonyl)phenyl] oxalate
CID 87272940
bis[3,4,6-trichloro-2-[2-(2-ethyl-3-methylcyclopropyl)ethoxycarbonyl]phenyl] oxalate
CID 87273210
bis[3,4,6-trichloro-2-(3-cyclohexylpropoxycarbonyl)phenyl] oxalate
CID 87273456
1-O-[3,4,6-trichloro-2-[2-methyl-3-[(2R)-2-methylcyclopropyl]butoxy]carbonylphenyl] 2-O-[3,4,6-trichloro-2-[2-methyl-3-[(2S)-2-methylcyclopropyl]butoxy]carbonylphenyl] oxalate
CID 89398704

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CCC(C)CCCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC1C(C)CCC1C.
What is the InChIKey of 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?
The InChIKey is MDVOTXOMGBQMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40Cl6O8/c1-17(2)8-9-18(3)7-6-13-46-32(42)26-28(40)22(36)15-24(38)30(26)48-34(44)35(45)49-31-25(39)16-23(37)29(41)27(31)33(43)47-14-12-21-19(4)10-11-20(21)5/h15-21H,6-14H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 801.41 g/mol, XLogP of 11.36, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88957969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).