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

C34H36Cl6O8 — CID 87273256

IUPACbis[3,4,6-trichloro-2-(2-cyclopropylhexoxycarbonyl)phenyl] oxalate
SMILESCCCCC(COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC(CCCC)C1CC1)C1CC1
InChIInChI=1S/C34H36Cl6O8/c1-3-5-7-19(17-9-10-17)15-45-31(41)25-27(39)21(35)13-23(37)29(25)47-33(43)34(44)48-30-24(38)14-22(36)28(40)26(30)32(42)46-16-20(8-6-4-2)18-11-12-18/h13-14,17-20H,3-12,15-16H2,1-2H3
InChIKeyPANGEGWQGJIEPO-UHFFFAOYSA-N
MW785.37 g/mol
LogP10.86
Rot. Bonds16

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

bis[3,4,6-trichloro-2-(2-cyclopropylhexoxycarbonyl)phenyl] oxalate (PubChem CID 87273256) has the molecular formula C34H36Cl6O8 and a molecular weight of 785.37 g/mol. Its IUPAC name is bis[3,4,6-trichloro-2-(2-cyclopropylhexoxycarbonyl)phenyl] oxalate.

Molecular Properties

Compound Namebis[3,4,6-trichloro-2-(2-cyclopropylhexoxycarbonyl)phenyl] oxalate
PubChem CID87273256
Molecular FormulaC34H36Cl6O8
Molecular Weight785.37 g/mol
Exact Mass782.05
IUPAC Namebis[3,4,6-trichloro-2-(2-cyclopropylhexoxycarbonyl)phenyl] oxalate
SMILESCCCCC(COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC(CCCC)C1CC1)C1CC1
InChIInChI=1S/C34H36Cl6O8/c1-3-5-7-19(17-9-10-17)15-45-31(41)25-27(39)21(35)13-23(37)29(25)47-33(43)34(44)48-30-24(38)14-22(36)28(40)26(30)32(42)46-16-20(8-6-4-2)18-11-12-18/h13-14,17-20H,3-12,15-16H2,1-2H3
InChIKeyPANGEGWQGJIEPO-UHFFFAOYSA-N
XLogP10.86
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.37
LogP ≤ 510.86
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-[2-(3-methylcyclopentyl)propoxycarbonyl]phenyl] oxalate
CID 87272614
bis[3,4,6-trichloro-2-(2-methylnonoxycarbonyl)phenyl] oxalate
CID 87273097
bis[3,4,6-trichloro-2-(4-cyclopropylpentoxycarbonyl)phenyl] oxalate
CID 87272808
bis[3,4,6-trichloro-2-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] oxalate
CID 87273272
bis[3,4,6-trichloro-2-[2-(2-propylcyclopropyl)propoxycarbonyl]phenyl] oxalate
CID 87273130
bis[3,4,6-trichloro-2-[2-(2-methylcyclopropyl)propoxycarbonyl]phenyl] oxalate
CID 87272895
bis[3,4,6-trichloro-2-(6-methylnonoxycarbonyl)phenyl] oxalate
CID 87273334
bis[3,4,6-trichloro-2-(3,4-dimethylheptoxycarbonyl)phenyl] oxalate
CID 87272775
bis[3,4,6-trichloro-2-(2,3,3-trimethylbutoxycarbonyl)phenyl] oxalate
CID 88957821
2-oxo-2-[3,4,6-trichloro-2-(3-ethylheptoxycarbonyl)phenoxy]acetic acid
CID 154320986
bis[3,4,6-trichloro-2-(3-ethyl-2,4-dimethylpentoxy)carbonylphenyl] oxalate
CID 87272472
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

Frequently Asked Questions

What is the IUPAC name of bis[3,4,6-trichloro-2-(2-cyclopropylhexoxycarbonyl)phenyl] oxalate?
The IUPAC name of bis[3,4,6-trichloro-2-(2-cyclopropylhexoxycarbonyl)phenyl] oxalate (CID 87273256) is bis[3,4,6-trichloro-2-(2-cyclopropylhexoxycarbonyl)phenyl] oxalate.
What is the SMILES notation for bis[3,4,6-trichloro-2-(2-cyclopropylhexoxycarbonyl)phenyl] oxalate?
The canonical SMILES for bis[3,4,6-trichloro-2-(2-cyclopropylhexoxycarbonyl)phenyl] oxalate is CCCCC(COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCC(CCCC)C1CC1)C1CC1.
What is the InChIKey of bis[3,4,6-trichloro-2-(2-cyclopropylhexoxycarbonyl)phenyl] oxalate?
The InChIKey is PANGEGWQGJIEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl6O8/c1-3-5-7-19(17-9-10-17)15-45-31(41)25-27(39)21(35)13-23(37)29(25)47-33(43)34(44)48-30-24(38)14-22(36)28(40)26(30)32(42)46-16-20(8-6-4-2)18-11-12-18/h13-14,17-20H,3-12,15-16H2,1-2H3.
What are the key properties of bis[3,4,6-trichloro-2-(2-cyclopropylhexoxycarbonyl)phenyl] oxalate?
bis[3,4,6-trichloro-2-(2-cyclopropylhexoxycarbonyl)phenyl] oxalate has a molecular weight of 785.37 g/mol, XLogP of 10.86, 16 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-cyclopropylhexoxycarbonyl)phenyl] oxalate is sourced from PubChem (CID 87273256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).