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

C34H36Cl6O8 — CID 87273121

IUPACbis[3,4,6-trichloro-2-[2-(2,3,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate
SMILESCC1C(C)C(CCOC(=O)c2c(Cl)c(Cl)cc(Cl)c2OC(=O)C(=O)Oc2c(Cl)cc(Cl)c(Cl)c2C(=O)OCCC2C(C)C(C)C2C)C1C
InChIInChI=1S/C34H36Cl6O8/c1-13-15(3)19(16(13)4)7-9-45-31(41)25-27(39)21(35)11-23(37)29(25)47-33(43)34(44)48-30-24(38)12-22(36)28(40)26(30)32(42)46-10-8-20-17(5)14(2)18(20)6/h11-20H,7-10H2,1-6H3
InChIKeyKFOWGLSZBNYGEP-UHFFFAOYSA-N
MW785.37 g/mol
LogP10.29
Rot. Bonds10

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

bis[3,4,6-trichloro-2-[2-(2,3,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate (PubChem CID 87273121) 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-(2,3,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate.

Molecular Properties

Compound Namebis[3,4,6-trichloro-2-[2-(2,3,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate
PubChem CID87273121
Molecular FormulaC34H36Cl6O8
Molecular Weight785.37 g/mol
Exact Mass782.05
IUPAC Namebis[3,4,6-trichloro-2-[2-(2,3,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate
SMILESCC1C(C)C(CCOC(=O)c2c(Cl)c(Cl)cc(Cl)c2OC(=O)C(=O)Oc2c(Cl)cc(Cl)c(Cl)c2C(=O)OCCC2C(C)C(C)C2C)C1C
InChIInChI=1S/C34H36Cl6O8/c1-13-15(3)19(16(13)4)7-9-45-31(41)25-27(39)21(35)11-23(37)29(25)47-33(43)34(44)48-30-24(38)12-22(36)28(40)26(30)32(42)46-10-8-20-17(5)14(2)18(20)6/h11-20H,7-10H2,1-6H3
InChIKeyKFOWGLSZBNYGEP-UHFFFAOYSA-N
XLogP10.29
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 ≤ 510.29
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-(2,3,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate?
The IUPAC name of bis[3,4,6-trichloro-2-[2-(2,3,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate (CID 87273121) is bis[3,4,6-trichloro-2-[2-(2,3,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate.
What is the SMILES notation for bis[3,4,6-trichloro-2-[2-(2,3,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate?
The canonical SMILES for bis[3,4,6-trichloro-2-[2-(2,3,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate is CC1C(C)C(CCOC(=O)c2c(Cl)c(Cl)cc(Cl)c2OC(=O)C(=O)Oc2c(Cl)cc(Cl)c(Cl)c2C(=O)OCCC2C(C)C(C)C2C)C1C.
What is the InChIKey of bis[3,4,6-trichloro-2-[2-(2,3,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate?
The InChIKey is KFOWGLSZBNYGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl6O8/c1-13-15(3)19(16(13)4)7-9-45-31(41)25-27(39)21(35)11-23(37)29(25)47-33(43)34(44)48-30-24(38)12-22(36)28(40)26(30)32(42)46-10-8-20-17(5)14(2)18(20)6/h11-20H,7-10H2,1-6H3.
What are the key properties of bis[3,4,6-trichloro-2-[2-(2,3,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate?
bis[3,4,6-trichloro-2-[2-(2,3,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate has a molecular weight of 785.37 g/mol, XLogP of 10.29, 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-(2,3,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate is sourced from PubChem (CID 87273121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).