bis[3,4,6-trichloro-2-[2-(2,2,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate

C34H36Cl6O8 — CID 87272749

IUPACbis[3,4,6-trichloro-2-[2-(2,2,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate
SMILESCC1CC(C)(C)C1CCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC1C(C)CC1(C)C
InChIInChI=1S/C34H36Cl6O8/c1-15-13-33(3,4)17(15)7-9-45-29(41)23-25(39)19(35)11-21(37)27(23)47-31(43)32(44)48-28-22(38)12-20(36)26(40)24(28)30(42)46-10-8-18-16(2)14-34(18,5)6/h11-12,15-18H,7-10,13-14H2,1-6H3
InChIKeyBQEZTVGAWVPIID-UHFFFAOYSA-N
MW785.37 g/mol
LogP10.58
Rot. Bonds10

About bis[3,4,6-trichloro-2-[2-(2,2,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate

bis[3,4,6-trichloro-2-[2-(2,2,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate (PubChem CID 87272749) has the molecular formula C34H36Cl6O8 and a molecular weight of 785.37 g/mol. Its IUPAC name is bis[3,4,6-trichloro-2-[2-(2,2,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate.

Molecular Properties

Compound Namebis[3,4,6-trichloro-2-[2-(2,2,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate
PubChem CID87272749
Molecular FormulaC34H36Cl6O8
Molecular Weight785.37 g/mol
Exact Mass782.05
IUPAC Namebis[3,4,6-trichloro-2-[2-(2,2,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate
SMILESCC1CC(C)(C)C1CCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC1C(C)CC1(C)C
InChIInChI=1S/C34H36Cl6O8/c1-15-13-33(3,4)17(15)7-9-45-29(41)23-25(39)19(35)11-21(37)27(23)47-31(43)32(44)48-28-22(38)12-20(36)26(40)24(28)30(42)46-10-8-18-16(2)14-34(18,5)6/h11-12,15-18H,7-10,13-14H2,1-6H3
InChIKeyBQEZTVGAWVPIID-UHFFFAOYSA-N
XLogP10.58
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 ≤ 510.58
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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Frequently Asked Questions

What is the IUPAC name of bis[3,4,6-trichloro-2-[2-(2,2,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate?
The IUPAC name of bis[3,4,6-trichloro-2-[2-(2,2,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate (CID 87272749) is bis[3,4,6-trichloro-2-[2-(2,2,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate.
What is the SMILES notation for bis[3,4,6-trichloro-2-[2-(2,2,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate?
The canonical SMILES for bis[3,4,6-trichloro-2-[2-(2,2,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate is CC1CC(C)(C)C1CCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC1C(C)CC1(C)C.
What is the InChIKey of bis[3,4,6-trichloro-2-[2-(2,2,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate?
The InChIKey is BQEZTVGAWVPIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl6O8/c1-15-13-33(3,4)17(15)7-9-45-29(41)23-25(39)19(35)11-21(37)27(23)47-31(43)32(44)48-28-22(38)12-20(36)26(40)24(28)30(42)46-10-8-18-16(2)14-34(18,5)6/h11-12,15-18H,7-10,13-14H2,1-6H3.
What are the key properties of bis[3,4,6-trichloro-2-[2-(2,2,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate?
bis[3,4,6-trichloro-2-[2-(2,2,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate has a molecular weight of 785.37 g/mol, XLogP of 10.58, 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-[2-(2,2,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate is sourced from PubChem (CID 87272749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).