bis(2-butoxycarbonyl-3,4,6-trichloro-5-ethoxyphenyl) oxalate

C28H28Cl6O10 — CID 21493724

IUPACbis(2-butoxycarbonyl-3,4,6-trichloro-5-ethoxyphenyl) oxalate
SMILESCCCCOC(=O)c1c(Cl)c(Cl)c(OCC)c(Cl)c1OC(=O)C(=O)Oc1c(Cl)c(OCC)c(Cl)c(Cl)c1C(=O)OCCCC
InChIInChI=1S/C28H28Cl6O10/c1-5-9-11-41-25(35)13-15(29)17(31)23(39-7-3)19(33)21(13)43-27(37)28(38)44-22-14(26(36)42-12-10-6-2)16(30)18(32)24(20(22)34)40-8-4/h5-12H2,1-4H3
InChIKeyCJTBQRBDAJHSQO-UHFFFAOYSA-N
MW737.24 g/mol
LogP8.83
Rot. Bonds14

About bis(2-butoxycarbonyl-3,4,6-trichloro-5-ethoxyphenyl) oxalate

bis(2-butoxycarbonyl-3,4,6-trichloro-5-ethoxyphenyl) oxalate (PubChem CID 21493724) has the molecular formula C28H28Cl6O10 and a molecular weight of 737.24 g/mol. Its IUPAC name is bis(2-butoxycarbonyl-3,4,6-trichloro-5-ethoxyphenyl) oxalate.

Molecular Properties

Compound Namebis(2-butoxycarbonyl-3,4,6-trichloro-5-ethoxyphenyl) oxalate
PubChem CID21493724
Molecular FormulaC28H28Cl6O10
Molecular Weight737.24 g/mol
Exact Mass733.98
IUPAC Namebis(2-butoxycarbonyl-3,4,6-trichloro-5-ethoxyphenyl) oxalate
SMILESCCCCOC(=O)c1c(Cl)c(Cl)c(OCC)c(Cl)c1OC(=O)C(=O)Oc1c(Cl)c(OCC)c(Cl)c(Cl)c1C(=O)OCCCC
InChIInChI=1S/C28H28Cl6O10/c1-5-9-11-41-25(35)13-15(29)17(31)23(39-7-3)19(33)21(13)43-27(37)28(38)44-22-14(26(36)42-12-10-6-2)16(30)18(32)24(20(22)34)40-8-4/h5-12H2,1-4H3
InChIKeyCJTBQRBDAJHSQO-UHFFFAOYSA-N
XLogP8.83
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.24
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-trichloro-5-ethoxyphenyl) oxalate?
The IUPAC name of bis(2-butoxycarbonyl-3,4,6-trichloro-5-ethoxyphenyl) oxalate (CID 21493724) is bis(2-butoxycarbonyl-3,4,6-trichloro-5-ethoxyphenyl) oxalate.
What is the SMILES notation for bis(2-butoxycarbonyl-3,4,6-trichloro-5-ethoxyphenyl) oxalate?
The canonical SMILES for bis(2-butoxycarbonyl-3,4,6-trichloro-5-ethoxyphenyl) oxalate is CCCCOC(=O)c1c(Cl)c(Cl)c(OCC)c(Cl)c1OC(=O)C(=O)Oc1c(Cl)c(OCC)c(Cl)c(Cl)c1C(=O)OCCCC.
What is the InChIKey of bis(2-butoxycarbonyl-3,4,6-trichloro-5-ethoxyphenyl) oxalate?
The InChIKey is CJTBQRBDAJHSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl6O10/c1-5-9-11-41-25(35)13-15(29)17(31)23(39-7-3)19(33)21(13)43-27(37)28(38)44-22-14(26(36)42-12-10-6-2)16(30)18(32)24(20(22)34)40-8-4/h5-12H2,1-4H3.
What are the key properties of bis(2-butoxycarbonyl-3,4,6-trichloro-5-ethoxyphenyl) oxalate?
bis(2-butoxycarbonyl-3,4,6-trichloro-5-ethoxyphenyl) oxalate has a molecular weight of 737.24 g/mol, XLogP of 8.83, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butoxycarbonyl-3,4,6-trichloro-5-ethoxyphenyl) oxalate is sourced from PubChem (CID 21493724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).