bis[3,4,6-trichloro-2-(2-cyclopropyl-2-methylpentoxy)carbonylphenyl] oxalate

C34H36Cl6O8 — CID 87273579

IUPACbis[3,4,6-trichloro-2-(2-cyclopropyl-2-methylpentoxy)carbonylphenyl] oxalate
SMILESCCCC(C)(COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC(C)(CCC)C1CC1)C1CC1
InChIInChI=1S/C34H36Cl6O8/c1-5-11-33(3,17-7-8-17)15-45-29(41)23-25(39)19(35)13-21(37)27(23)47-31(43)32(44)48-28-22(38)14-20(36)26(40)24(28)30(42)46-16-34(4,12-6-2)18-9-10-18/h13-14,17-18H,5-12,15-16H2,1-4H3
InChIKeyMYCSGQNZPAWMNC-UHFFFAOYSA-N
MW785.37 g/mol
LogP10.86
Rot. Bonds14

About bis[3,4,6-trichloro-2-(2-cyclopropyl-2-methylpentoxy)carbonylphenyl] oxalate

bis[3,4,6-trichloro-2-(2-cyclopropyl-2-methylpentoxy)carbonylphenyl] oxalate (PubChem CID 87273579) 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-cyclopropyl-2-methylpentoxy)carbonylphenyl] oxalate.

Molecular Properties

Compound Namebis[3,4,6-trichloro-2-(2-cyclopropyl-2-methylpentoxy)carbonylphenyl] oxalate
PubChem CID87273579
Molecular FormulaC34H36Cl6O8
Molecular Weight785.37 g/mol
Exact Mass782.05
IUPAC Namebis[3,4,6-trichloro-2-(2-cyclopropyl-2-methylpentoxy)carbonylphenyl] oxalate
SMILESCCCC(C)(COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC(C)(CCC)C1CC1)C1CC1
InChIInChI=1S/C34H36Cl6O8/c1-5-11-33(3,17-7-8-17)15-45-29(41)23-25(39)19(35)13-21(37)27(23)47-31(43)32(44)48-28-22(38)14-20(36)26(40)24(28)30(42)46-16-34(4,12-6-2)18-9-10-18/h13-14,17-18H,5-12,15-16H2,1-4H3
InChIKeyMYCSGQNZPAWMNC-UHFFFAOYSA-N
XLogP10.86
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
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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Frequently Asked Questions

What is the IUPAC name of bis[3,4,6-trichloro-2-(2-cyclopropyl-2-methylpentoxy)carbonylphenyl] oxalate?
The IUPAC name of bis[3,4,6-trichloro-2-(2-cyclopropyl-2-methylpentoxy)carbonylphenyl] oxalate (CID 87273579) is bis[3,4,6-trichloro-2-(2-cyclopropyl-2-methylpentoxy)carbonylphenyl] oxalate.
What is the SMILES notation for bis[3,4,6-trichloro-2-(2-cyclopropyl-2-methylpentoxy)carbonylphenyl] oxalate?
The canonical SMILES for bis[3,4,6-trichloro-2-(2-cyclopropyl-2-methylpentoxy)carbonylphenyl] oxalate is CCCC(C)(COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC(C)(CCC)C1CC1)C1CC1.
What is the InChIKey of bis[3,4,6-trichloro-2-(2-cyclopropyl-2-methylpentoxy)carbonylphenyl] oxalate?
The InChIKey is MYCSGQNZPAWMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl6O8/c1-5-11-33(3,17-7-8-17)15-45-29(41)23-25(39)19(35)13-21(37)27(23)47-31(43)32(44)48-28-22(38)14-20(36)26(40)24(28)30(42)46-16-34(4,12-6-2)18-9-10-18/h13-14,17-18H,5-12,15-16H2,1-4H3.
What are the key properties of bis[3,4,6-trichloro-2-(2-cyclopropyl-2-methylpentoxy)carbonylphenyl] oxalate?
bis[3,4,6-trichloro-2-(2-cyclopropyl-2-methylpentoxy)carbonylphenyl] oxalate has a molecular weight of 785.37 g/mol, XLogP of 10.86, 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-(2-cyclopropyl-2-methylpentoxy)carbonylphenyl] oxalate is sourced from PubChem (CID 87273579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).