bis[3,4,6-trichloro-2-(2,3,3-trimethylbutoxycarbonyl)phenyl] oxalate

C30H32Cl6O8 — CID 88957821

IUPACbis[3,4,6-trichloro-2-(2,3,3-trimethylbutoxycarbonyl)phenyl] oxalate
SMILESCC(COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C30H32Cl6O8/c1-13(29(3,4)5)11-41-25(37)19-21(35)15(31)9-17(33)23(19)43-27(39)28(40)44-24-18(34)10-16(32)22(36)20(24)26(38)42-12-14(2)30(6,7)8/h9-10,13-14H,11-12H2,1-8H3
InChIKeySSDLWZJULFHXHT-UHFFFAOYSA-N
MW733.30 g/mol
LogP9.80
Rot. Bonds8

About bis[3,4,6-trichloro-2-(2,3,3-trimethylbutoxycarbonyl)phenyl] oxalate

bis[3,4,6-trichloro-2-(2,3,3-trimethylbutoxycarbonyl)phenyl] oxalate (PubChem CID 88957821) has the molecular formula C30H32Cl6O8 and a molecular weight of 733.30 g/mol. Its IUPAC name is bis[3,4,6-trichloro-2-(2,3,3-trimethylbutoxycarbonyl)phenyl] oxalate.

Molecular Properties

Compound Namebis[3,4,6-trichloro-2-(2,3,3-trimethylbutoxycarbonyl)phenyl] oxalate
PubChem CID88957821
Molecular FormulaC30H32Cl6O8
Molecular Weight733.30 g/mol
Exact Mass730.02
IUPAC Namebis[3,4,6-trichloro-2-(2,3,3-trimethylbutoxycarbonyl)phenyl] oxalate
SMILESCC(COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C30H32Cl6O8/c1-13(29(3,4)5)11-41-25(37)19-21(35)15(31)9-17(33)23(19)43-27(39)28(40)44-24-18(34)10-16(32)22(36)20(24)26(38)42-12-14(2)30(6,7)8/h9-10,13-14H,11-12H2,1-8H3
InChIKeySSDLWZJULFHXHT-UHFFFAOYSA-N
XLogP9.80
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.30
LogP ≤ 59.80
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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Related Compounds

bis[3,4,6-trichloro-2-(3-ethyl-2,4-dimethylpentoxy)carbonylphenyl] oxalate
CID 87272472
bis[3,4,6-trichloro-2-[2-(2-methylcyclopropyl)propoxycarbonyl]phenyl] oxalate
CID 87272895
bis[3,4,6-trichloro-2-(2-methylnonoxycarbonyl)phenyl] oxalate
CID 87273097
bis[3,4,6-trichloro-2-(3-ethyl-3,4-dimethylpentoxy)carbonylphenyl] oxalate
CID 87272524
1-O-[3,4,6-trichloro-2-[2-methyl-3-[(2R)-2-methylcyclopropyl]butoxy]carbonylphenyl] 2-O-[3,4,6-trichloro-2-[2-methyl-3-[(2S)-2-methylcyclopropyl]butoxy]carbonylphenyl] oxalate
CID 89398704
bis[3,4,6-trichloro-2-(5-methylhexoxycarbonyl)phenyl] oxalate
CID 86342321
bis[3,4,6-trichloro-2-(3,7-dimethyloctoxycarbonyl)phenyl] oxalate
CID 87273550
bis[3,4,6-trichloro-2-[2-(3-methylcyclopentyl)propoxycarbonyl]phenyl] oxalate
CID 87272614
bis[3,4,6-trichloro-2-(3,4-dimethylheptoxycarbonyl)phenyl] oxalate
CID 87272775
bis[3,4,6-trichloro-2-(4-ethyl-3-methylhexoxy)carbonylphenyl] oxalate
CID 87272971
bis[3,4,6-trichloro-2-(3,3-dimethylhexoxycarbonyl)phenyl] oxalate
CID 87272823
bis[3,4,6-trichloro-2-(6-methylnonoxycarbonyl)phenyl] oxalate
CID 87273334

Frequently Asked Questions

What is the IUPAC name of bis[3,4,6-trichloro-2-(2,3,3-trimethylbutoxycarbonyl)phenyl] oxalate?
The IUPAC name of bis[3,4,6-trichloro-2-(2,3,3-trimethylbutoxycarbonyl)phenyl] oxalate (CID 88957821) is bis[3,4,6-trichloro-2-(2,3,3-trimethylbutoxycarbonyl)phenyl] oxalate.
What is the SMILES notation for bis[3,4,6-trichloro-2-(2,3,3-trimethylbutoxycarbonyl)phenyl] oxalate?
The canonical SMILES for bis[3,4,6-trichloro-2-(2,3,3-trimethylbutoxycarbonyl)phenyl] oxalate is CC(COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC(C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of bis[3,4,6-trichloro-2-(2,3,3-trimethylbutoxycarbonyl)phenyl] oxalate?
The InChIKey is SSDLWZJULFHXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl6O8/c1-13(29(3,4)5)11-41-25(37)19-21(35)15(31)9-17(33)23(19)43-27(39)28(40)44-24-18(34)10-16(32)22(36)20(24)26(38)42-12-14(2)30(6,7)8/h9-10,13-14H,11-12H2,1-8H3.
What are the key properties of bis[3,4,6-trichloro-2-(2,3,3-trimethylbutoxycarbonyl)phenyl] oxalate?
bis[3,4,6-trichloro-2-(2,3,3-trimethylbutoxycarbonyl)phenyl] oxalate has a molecular weight of 733.30 g/mol, XLogP of 9.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3,4,6-trichloro-2-(2,3,3-trimethylbutoxycarbonyl)phenyl] oxalate is sourced from PubChem (CID 88957821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).