bis[3,4,6-trichloro-2-[(1-ethyl-2,2-dimethylcyclobutyl)methoxycarbonyl]phenyl] oxalate

C34H36Cl6O8 — CID 87273303

IUPACbis[3,4,6-trichloro-2-[(1-ethyl-2,2-dimethylcyclobutyl)methoxycarbonyl]phenyl] oxalate
SMILESCCC1(COC(=O)c2c(Cl)c(Cl)cc(Cl)c2OC(=O)C(=O)Oc2c(Cl)cc(Cl)c(Cl)c2C(=O)OCC2(CC)CCC2(C)C)CCC1(C)C
InChIInChI=1S/C34H36Cl6O8/c1-7-33(11-9-31(33,3)4)15-45-27(41)21-23(39)17(35)13-19(37)25(21)47-29(43)30(44)48-26-20(38)14-18(36)24(40)22(26)28(42)46-16-34(8-2)12-10-32(34,5)6/h13-14H,7-12,15-16H2,1-6H3
InChIKeyHWUQGTWRLXDHTR-UHFFFAOYSA-N
MW785.37 g/mol
LogP10.86
Rot. Bonds10

About bis[3,4,6-trichloro-2-[(1-ethyl-2,2-dimethylcyclobutyl)methoxycarbonyl]phenyl] oxalate

bis[3,4,6-trichloro-2-[(1-ethyl-2,2-dimethylcyclobutyl)methoxycarbonyl]phenyl] oxalate (PubChem CID 87273303) has the molecular formula C34H36Cl6O8 and a molecular weight of 785.37 g/mol. Its IUPAC name is bis[3,4,6-trichloro-2-[(1-ethyl-2,2-dimethylcyclobutyl)methoxycarbonyl]phenyl] oxalate.

Molecular Properties

Compound Namebis[3,4,6-trichloro-2-[(1-ethyl-2,2-dimethylcyclobutyl)methoxycarbonyl]phenyl] oxalate
PubChem CID87273303
Molecular FormulaC34H36Cl6O8
Molecular Weight785.37 g/mol
Exact Mass782.05
IUPAC Namebis[3,4,6-trichloro-2-[(1-ethyl-2,2-dimethylcyclobutyl)methoxycarbonyl]phenyl] oxalate
SMILESCCC1(COC(=O)c2c(Cl)c(Cl)cc(Cl)c2OC(=O)C(=O)Oc2c(Cl)cc(Cl)c(Cl)c2C(=O)OCC2(CC)CCC2(C)C)CCC1(C)C
InChIInChI=1S/C34H36Cl6O8/c1-7-33(11-9-31(33,3)4)15-45-27(41)21-23(39)17(35)13-19(37)25(21)47-29(43)30(44)48-26-20(38)14-18(36)24(40)22(26)28(42)46-16-34(8-2)12-10-32(34,5)6/h13-14H,7-12,15-16H2,1-6H3
InChIKeyHWUQGTWRLXDHTR-UHFFFAOYSA-N
XLogP10.86
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.37
LogP ≤ 510.86
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-[(1-propylcyclopropyl)methoxycarbonyl]phenyl] oxalate
CID 87275816
bis[3,4,6-trichloro-2-[(3-ethyl-1-methylcyclopentyl)methoxycarbonyl]phenyl] oxalate
CID 87273267
bis[3,4,6-trichloro-2-[3-(1-methylcyclobutyl)butoxycarbonyl]phenyl] oxalate
CID 88957960
bis[3,4,6-trichloro-2-[(3-methyl-3-propan-2-ylcyclobutyl)methoxycarbonyl]phenyl] oxalate
CID 87273071
bis[3,4,6-trichloro-2-(3,4-dimethylheptoxycarbonyl)phenyl] oxalate
CID 87272775
bis[3,4,6-trichloro-2-(4-ethyl-3-methylhexoxy)carbonylphenyl] oxalate
CID 87272971
bis[3,4,6-trichloro-2-(3,3-dimethylhexoxycarbonyl)phenyl] oxalate
CID 87272823
bis[3,4,6-trichloro-2-(2,3,3-trimethylbutoxycarbonyl)phenyl] oxalate
CID 88957821
1-O-[3,4,6-trichloro-2-[(2-methylcyclopropyl)methoxycarbonyl]phenyl] 2-O-[3,4,6-trichloro-2-[[(2S)-2-methylcyclopropyl]methoxycarbonyl]phenyl] oxalate
CID 89398716
bis[3,4,6-trichloro-2-(3-ethyl-2,4-dimethylpentoxy)carbonylphenyl] oxalate
CID 87272472
bis[3,4,6-trichloro-2-[(2,2,4-trimethylcyclopentyl)methoxycarbonyl]phenyl] oxalate
CID 87273145
bis[3,4,6-trichloro-2-(5-methylhexoxycarbonyl)phenyl] oxalate
CID 86342321

Frequently Asked Questions

What is the IUPAC name of bis[3,4,6-trichloro-2-[(1-ethyl-2,2-dimethylcyclobutyl)methoxycarbonyl]phenyl] oxalate?
The IUPAC name of bis[3,4,6-trichloro-2-[(1-ethyl-2,2-dimethylcyclobutyl)methoxycarbonyl]phenyl] oxalate (CID 87273303) is bis[3,4,6-trichloro-2-[(1-ethyl-2,2-dimethylcyclobutyl)methoxycarbonyl]phenyl] oxalate.
What is the SMILES notation for bis[3,4,6-trichloro-2-[(1-ethyl-2,2-dimethylcyclobutyl)methoxycarbonyl]phenyl] oxalate?
The canonical SMILES for bis[3,4,6-trichloro-2-[(1-ethyl-2,2-dimethylcyclobutyl)methoxycarbonyl]phenyl] oxalate is CCC1(COC(=O)c2c(Cl)c(Cl)cc(Cl)c2OC(=O)C(=O)Oc2c(Cl)cc(Cl)c(Cl)c2C(=O)OCC2(CC)CCC2(C)C)CCC1(C)C.
What is the InChIKey of bis[3,4,6-trichloro-2-[(1-ethyl-2,2-dimethylcyclobutyl)methoxycarbonyl]phenyl] oxalate?
The InChIKey is HWUQGTWRLXDHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl6O8/c1-7-33(11-9-31(33,3)4)15-45-27(41)21-23(39)17(35)13-19(37)25(21)47-29(43)30(44)48-26-20(38)14-18(36)24(40)22(26)28(42)46-16-34(8-2)12-10-32(34,5)6/h13-14H,7-12,15-16H2,1-6H3.
What are the key properties of bis[3,4,6-trichloro-2-[(1-ethyl-2,2-dimethylcyclobutyl)methoxycarbonyl]phenyl] oxalate?
bis[3,4,6-trichloro-2-[(1-ethyl-2,2-dimethylcyclobutyl)methoxycarbonyl]phenyl] oxalate has a molecular weight of 785.37 g/mol, XLogP of 10.86, 10 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-[(1-ethyl-2,2-dimethylcyclobutyl)methoxycarbonyl]phenyl] oxalate is sourced from PubChem (CID 87273303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).