bis(2,3,5-trichloro-6-pentoxycarbonylphenyl) oxalate

C26H24Cl6O8 — CID 3018575

IUPACbis(2,3,5-trichloro-6-pentoxycarbonylphenyl) oxalate
SMILESCCCCCOC(=O)c1c(Cl)cc(Cl)c(Cl)c1OC(=O)C(=O)Oc1c(Cl)c(Cl)cc(Cl)c1C(=O)OCCCCC
InChIInChI=1S/C26H24Cl6O8/c1-3-5-7-9-37-23(33)17-13(27)11-15(29)19(31)21(17)39-25(35)26(36)40-22-18(14(28)12-16(30)20(22)32)24(34)38-10-8-6-4-2/h11-12H,3-10H2,1-2H3
InChIKeyPURKHUDOTFUVNG-UHFFFAOYSA-N
MW677.19 g/mol
LogP8.81
Rot. Bonds12

About bis(2,3,5-trichloro-6-pentoxycarbonylphenyl) oxalate

bis(2,3,5-trichloro-6-pentoxycarbonylphenyl) oxalate (PubChem CID 3018575) has the molecular formula C26H24Cl6O8 and a molecular weight of 677.19 g/mol. Its IUPAC name is bis(2,3,5-trichloro-6-pentoxycarbonylphenyl) oxalate.

Molecular Properties

Compound Namebis(2,3,5-trichloro-6-pentoxycarbonylphenyl) oxalate
PubChem CID3018575
Molecular FormulaC26H24Cl6O8
Molecular Weight677.19 g/mol
Exact Mass673.96
IUPAC Namebis(2,3,5-trichloro-6-pentoxycarbonylphenyl) oxalate
SMILESCCCCCOC(=O)c1c(Cl)cc(Cl)c(Cl)c1OC(=O)C(=O)Oc1c(Cl)c(Cl)cc(Cl)c1C(=O)OCCCCC
InChIInChI=1S/C26H24Cl6O8/c1-3-5-7-9-37-23(33)17-13(27)11-15(29)19(31)21(17)39-25(35)26(36)40-22-18(14(28)12-16(30)20(22)32)24(34)38-10-8-6-4-2/h11-12H,3-10H2,1-2H3
InChIKeyPURKHUDOTFUVNG-UHFFFAOYSA-N
XLogP8.81
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.19
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pentoxycarbonylphenyl) oxalate?
The IUPAC name of bis(2,3,5-trichloro-6-pentoxycarbonylphenyl) oxalate (CID 3018575) is bis(2,3,5-trichloro-6-pentoxycarbonylphenyl) oxalate.
What is the SMILES notation for bis(2,3,5-trichloro-6-pentoxycarbonylphenyl) oxalate?
The canonical SMILES for bis(2,3,5-trichloro-6-pentoxycarbonylphenyl) oxalate is CCCCCOC(=O)c1c(Cl)cc(Cl)c(Cl)c1OC(=O)C(=O)Oc1c(Cl)c(Cl)cc(Cl)c1C(=O)OCCCCC.
What is the InChIKey of bis(2,3,5-trichloro-6-pentoxycarbonylphenyl) oxalate?
The InChIKey is PURKHUDOTFUVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl6O8/c1-3-5-7-9-37-23(33)17-13(27)11-15(29)19(31)21(17)39-25(35)26(36)40-22-18(14(28)12-16(30)20(22)32)24(34)38-10-8-6-4-2/h11-12H,3-10H2,1-2H3.
What are the key properties of bis(2,3,5-trichloro-6-pentoxycarbonylphenyl) oxalate?
bis(2,3,5-trichloro-6-pentoxycarbonylphenyl) oxalate has a molecular weight of 677.19 g/mol, XLogP of 8.81, 12 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-pentoxycarbonylphenyl) oxalate is sourced from PubChem (CID 3018575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).