bis(2-butoxycarbonyl-4,6-dichlorophenyl) oxalate

C24H22Cl4O8 — CID 14876873

IUPACbis(2-butoxycarbonyl-4,6-dichlorophenyl) oxalate
SMILESCCCCOC(=O)c1cc(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)cc1C(=O)OCCCC
InChIInChI=1S/C24H22Cl4O8/c1-3-5-7-33-21(29)15-9-13(25)11-17(27)19(15)35-23(31)24(32)36-20-16(10-14(26)12-18(20)28)22(30)34-8-6-4-2/h9-12H,3-8H2,1-2H3
InChIKeyKJCDNHCJBIXEKJ-UHFFFAOYSA-N
MW580.24 g/mol
LogP6.72
Rot. Bonds10

About bis(2-butoxycarbonyl-4,6-dichlorophenyl) oxalate

bis(2-butoxycarbonyl-4,6-dichlorophenyl) oxalate (PubChem CID 14876873) has the molecular formula C24H22Cl4O8 and a molecular weight of 580.24 g/mol. Its IUPAC name is bis(2-butoxycarbonyl-4,6-dichlorophenyl) oxalate.

Molecular Properties

Compound Namebis(2-butoxycarbonyl-4,6-dichlorophenyl) oxalate
PubChem CID14876873
Molecular FormulaC24H22Cl4O8
Molecular Weight580.24 g/mol
Exact Mass578.01
IUPAC Namebis(2-butoxycarbonyl-4,6-dichlorophenyl) oxalate
SMILESCCCCOC(=O)c1cc(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)cc1C(=O)OCCCC
InChIInChI=1S/C24H22Cl4O8/c1-3-5-7-33-21(29)15-9-13(25)11-17(27)19(15)35-23(31)24(32)36-20-16(10-14(26)12-18(20)28)22(30)34-8-6-4-2/h9-12H,3-8H2,1-2H3
InChIKeyKJCDNHCJBIXEKJ-UHFFFAOYSA-N
XLogP6.72
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.24
LogP ≤ 56.72
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': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-butoxycarbonyl-4,6-dichlorophenyl) oxalate?
The IUPAC name of bis(2-butoxycarbonyl-4,6-dichlorophenyl) oxalate (CID 14876873) is bis(2-butoxycarbonyl-4,6-dichlorophenyl) oxalate.
What is the SMILES notation for bis(2-butoxycarbonyl-4,6-dichlorophenyl) oxalate?
The canonical SMILES for bis(2-butoxycarbonyl-4,6-dichlorophenyl) oxalate is CCCCOC(=O)c1cc(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)cc1C(=O)OCCCC.
What is the InChIKey of bis(2-butoxycarbonyl-4,6-dichlorophenyl) oxalate?
The InChIKey is KJCDNHCJBIXEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl4O8/c1-3-5-7-33-21(29)15-9-13(25)11-17(27)19(15)35-23(31)24(32)36-20-16(10-14(26)12-18(20)28)22(30)34-8-6-4-2/h9-12H,3-8H2,1-2H3.
What are the key properties of bis(2-butoxycarbonyl-4,6-dichlorophenyl) oxalate?
bis(2-butoxycarbonyl-4,6-dichlorophenyl) oxalate has a molecular weight of 580.24 g/mol, XLogP of 6.72, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butoxycarbonyl-4,6-dichlorophenyl) oxalate is sourced from PubChem (CID 14876873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).