bis(2-butoxycarbonyl-3,4,6-trichlorophenyl) oxalate

C24H20Cl6O8 — CID 15811956

IUPACbis(2-butoxycarbonyl-3,4,6-trichlorophenyl) oxalate
SMILESCCCCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCCC
InChIInChI=1S/C24H20Cl6O8/c1-3-5-7-35-21(31)15-17(29)11(25)9-13(27)19(15)37-23(33)24(34)38-20-14(28)10-12(26)18(30)16(20)22(32)36-8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyMCJCREGWRMCHIM-UHFFFAOYSA-N
MW649.13 g/mol
LogP8.03
Rot. Bonds10

About bis(2-butoxycarbonyl-3,4,6-trichlorophenyl) oxalate

bis(2-butoxycarbonyl-3,4,6-trichlorophenyl) oxalate (PubChem CID 15811956) has the molecular formula C24H20Cl6O8 and a molecular weight of 649.13 g/mol. Its IUPAC name is bis(2-butoxycarbonyl-3,4,6-trichlorophenyl) oxalate.

Molecular Properties

Compound Namebis(2-butoxycarbonyl-3,4,6-trichlorophenyl) oxalate
PubChem CID15811956
Molecular FormulaC24H20Cl6O8
Molecular Weight649.13 g/mol
Exact Mass645.93
IUPAC Namebis(2-butoxycarbonyl-3,4,6-trichlorophenyl) oxalate
SMILESCCCCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCCC
InChIInChI=1S/C24H20Cl6O8/c1-3-5-7-35-21(31)15-17(29)11(25)9-13(27)19(15)37-23(33)24(34)38-20-14(28)10-12(26)18(30)16(20)22(32)36-8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyMCJCREGWRMCHIM-UHFFFAOYSA-N
XLogP8.03
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.13
LogP ≤ 58.03
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-butoxycarbonyl-3,4,6-trichlorophenyl) oxalate?
The IUPAC name of bis(2-butoxycarbonyl-3,4,6-trichlorophenyl) oxalate (CID 15811956) is bis(2-butoxycarbonyl-3,4,6-trichlorophenyl) oxalate.
What is the SMILES notation for bis(2-butoxycarbonyl-3,4,6-trichlorophenyl) oxalate?
The canonical SMILES for bis(2-butoxycarbonyl-3,4,6-trichlorophenyl) oxalate is CCCCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCCC.
What is the InChIKey of bis(2-butoxycarbonyl-3,4,6-trichlorophenyl) oxalate?
The InChIKey is MCJCREGWRMCHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl6O8/c1-3-5-7-35-21(31)15-17(29)11(25)9-13(27)19(15)37-23(33)24(34)38-20-14(28)10-12(26)18(30)16(20)22(32)36-8-6-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of bis(2-butoxycarbonyl-3,4,6-trichlorophenyl) oxalate?
bis(2-butoxycarbonyl-3,4,6-trichlorophenyl) oxalate has a molecular weight of 649.13 g/mol, XLogP of 8.03, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butoxycarbonyl-3,4,6-trichlorophenyl) oxalate is sourced from PubChem (CID 15811956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).