bis[2,3,5-trichloro-6-(2-methylbutoxycarbonyl)phenyl] oxalate

C26H24Cl6O8 — CID 87272541

IUPACbis[2,3,5-trichloro-6-(2-methylbutoxycarbonyl)phenyl] oxalate
SMILESCCC(C)COC(=O)c1c(Cl)cc(Cl)c(Cl)c1OC(=O)C(=O)Oc1c(Cl)c(Cl)cc(Cl)c1C(=O)OCC(C)CC
InChIInChI=1S/C26H24Cl6O8/c1-5-11(3)9-37-23(33)17-13(27)7-15(29)19(31)21(17)39-25(35)26(36)40-22-18(14(28)8-16(30)20(22)32)24(34)38-10-12(4)6-2/h7-8,11-12H,5-6,9-10H2,1-4H3
InChIKeyYLQUPBDIEUIYIA-UHFFFAOYSA-N
MW677.19 g/mol
LogP8.52
Rot. Bonds10

About bis[2,3,5-trichloro-6-(2-methylbutoxycarbonyl)phenyl] oxalate

bis[2,3,5-trichloro-6-(2-methylbutoxycarbonyl)phenyl] oxalate (PubChem CID 87272541) has the molecular formula C26H24Cl6O8 and a molecular weight of 677.19 g/mol. Its IUPAC name is bis[2,3,5-trichloro-6-(2-methylbutoxycarbonyl)phenyl] oxalate.

Molecular Properties

Compound Namebis[2,3,5-trichloro-6-(2-methylbutoxycarbonyl)phenyl] oxalate
PubChem CID87272541
Molecular FormulaC26H24Cl6O8
Molecular Weight677.19 g/mol
Exact Mass673.96
IUPAC Namebis[2,3,5-trichloro-6-(2-methylbutoxycarbonyl)phenyl] oxalate
SMILESCCC(C)COC(=O)c1c(Cl)cc(Cl)c(Cl)c1OC(=O)C(=O)Oc1c(Cl)c(Cl)cc(Cl)c1C(=O)OCC(C)CC
InChIInChI=1S/C26H24Cl6O8/c1-5-11(3)9-37-23(33)17-13(27)7-15(29)19(31)21(17)39-25(35)26(36)40-22-18(14(28)8-16(30)20(22)32)24(34)38-10-12(4)6-2/h7-8,11-12H,5-6,9-10H2,1-4H3
InChIKeyYLQUPBDIEUIYIA-UHFFFAOYSA-N
XLogP8.52
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.19
LogP ≤ 58.52
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[2,3,5-trichloro-6-(2-methylbutoxycarbonyl)phenyl] oxalate?
The IUPAC name of bis[2,3,5-trichloro-6-(2-methylbutoxycarbonyl)phenyl] oxalate (CID 87272541) is bis[2,3,5-trichloro-6-(2-methylbutoxycarbonyl)phenyl] oxalate.
What is the SMILES notation for bis[2,3,5-trichloro-6-(2-methylbutoxycarbonyl)phenyl] oxalate?
The canonical SMILES for bis[2,3,5-trichloro-6-(2-methylbutoxycarbonyl)phenyl] oxalate is CCC(C)COC(=O)c1c(Cl)cc(Cl)c(Cl)c1OC(=O)C(=O)Oc1c(Cl)c(Cl)cc(Cl)c1C(=O)OCC(C)CC.
What is the InChIKey of bis[2,3,5-trichloro-6-(2-methylbutoxycarbonyl)phenyl] oxalate?
The InChIKey is YLQUPBDIEUIYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl6O8/c1-5-11(3)9-37-23(33)17-13(27)7-15(29)19(31)21(17)39-25(35)26(36)40-22-18(14(28)8-16(30)20(22)32)24(34)38-10-12(4)6-2/h7-8,11-12H,5-6,9-10H2,1-4H3.
What are the key properties of bis[2,3,5-trichloro-6-(2-methylbutoxycarbonyl)phenyl] oxalate?
bis[2,3,5-trichloro-6-(2-methylbutoxycarbonyl)phenyl] oxalate has a molecular weight of 677.19 g/mol, XLogP of 8.52, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,3,5-trichloro-6-(2-methylbutoxycarbonyl)phenyl] oxalate is sourced from PubChem (CID 87272541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).