bis[2-[2-(2-bicyclo[2.1.1]hexanyl)ethoxycarbonyl]-3,4,6-trichlorophenyl] oxalate

C32H28Cl6O8 — CID 87273523

IUPACbis[2-[2-(2-bicyclo[2.1.1]hexanyl)ethoxycarbonyl]-3,4,6-trichlorophenyl] oxalate
SMILESO=C(Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC1CC2CC1C2)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC1CC2CC1C2
InChIInChI=1S/C32H28Cl6O8/c33-19-11-21(35)27(23(25(19)37)29(39)43-3-1-15-5-13-7-17(15)8-13)45-31(41)32(42)46-28-22(36)12-20(34)26(38)24(28)30(40)44-4-2-16-6-14-9-18(16)10-14/h11-18H,1-10H2
InChIKeyVQWYVWYMXMMVOD-UHFFFAOYSA-N
MW753.29 g/mol
LogP9.30
Rot. Bonds10

About bis[2-[2-(2-bicyclo[2.1.1]hexanyl)ethoxycarbonyl]-3,4,6-trichlorophenyl] oxalate

bis[2-[2-(2-bicyclo[2.1.1]hexanyl)ethoxycarbonyl]-3,4,6-trichlorophenyl] oxalate (PubChem CID 87273523) has the molecular formula C32H28Cl6O8 and a molecular weight of 753.29 g/mol. Its IUPAC name is bis[2-[2-(2-bicyclo[2.1.1]hexanyl)ethoxycarbonyl]-3,4,6-trichlorophenyl] oxalate.

Molecular Properties

Compound Namebis[2-[2-(2-bicyclo[2.1.1]hexanyl)ethoxycarbonyl]-3,4,6-trichlorophenyl] oxalate
PubChem CID87273523
Molecular FormulaC32H28Cl6O8
Molecular Weight753.29 g/mol
Exact Mass749.99
IUPAC Namebis[2-[2-(2-bicyclo[2.1.1]hexanyl)ethoxycarbonyl]-3,4,6-trichlorophenyl] oxalate
SMILESO=C(Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC1CC2CC1C2)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC1CC2CC1C2
InChIInChI=1S/C32H28Cl6O8/c33-19-11-21(35)27(23(25(19)37)29(39)43-3-1-15-5-13-7-17(15)8-13)45-31(41)32(42)46-28-22(36)12-20(34)26(38)24(28)30(40)44-4-2-16-6-14-9-18(16)10-14/h11-18H,1-10H2
InChIKeyVQWYVWYMXMMVOD-UHFFFAOYSA-N
XLogP9.30
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.29
LogP ≤ 59.30
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-(3,4-dimethylcyclopentyl)ethoxycarbonyl]phenyl] oxalate
CID 87272822
bis[3,4,6-trichloro-2-(5-cyclopropylpentoxycarbonyl)phenyl] oxalate
CID 87272940
bis[3,4,6-trichloro-2-[2-(2,3,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate
CID 87273121
bis[3,4,6-trichloro-2-(3-cyclohexylpropoxycarbonyl)phenyl] oxalate
CID 87273456
1-O-[3,4,6-trichloro-2-[(2-methylcyclopropyl)methoxycarbonyl]phenyl] 2-O-[3,4,6-trichloro-2-[[(2S)-2-methylcyclopropyl]methoxycarbonyl]phenyl] oxalate
CID 89398716
bis[3,4,6-trichloro-2-[2-(2-ethyl-3-methylcyclopropyl)ethoxycarbonyl]phenyl] oxalate
CID 87273210
2-[2-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3,4,6-trichlorophenoxy]-2-oxoacetic acid
CID 154000520
bis[3,4,6-trichloro-2-[2-(2,2,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate
CID 87272749
bis[3,4,6-trichloro-2-[(3-methyl-2-propylcyclobutyl)methoxycarbonyl]phenyl] oxalate
CID 87273143
bis[3,4,6-trichloro-2-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] oxalate
CID 87273272
bis[3,4,6-trichloro-2-[(2-methyl-4-propylcyclobutyl)methoxycarbonyl]phenyl] oxalate
CID 87273191
bis[3,4,6-trichloro-2-(4-cyclopropylpentoxycarbonyl)phenyl] oxalate
CID 87272808

Frequently Asked Questions

What is the IUPAC name of bis[2-[2-(2-bicyclo[2.1.1]hexanyl)ethoxycarbonyl]-3,4,6-trichlorophenyl] oxalate?
The IUPAC name of bis[2-[2-(2-bicyclo[2.1.1]hexanyl)ethoxycarbonyl]-3,4,6-trichlorophenyl] oxalate (CID 87273523) is bis[2-[2-(2-bicyclo[2.1.1]hexanyl)ethoxycarbonyl]-3,4,6-trichlorophenyl] oxalate.
What is the SMILES notation for bis[2-[2-(2-bicyclo[2.1.1]hexanyl)ethoxycarbonyl]-3,4,6-trichlorophenyl] oxalate?
The canonical SMILES for bis[2-[2-(2-bicyclo[2.1.1]hexanyl)ethoxycarbonyl]-3,4,6-trichlorophenyl] oxalate is O=C(Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC1CC2CC1C2)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCC1CC2CC1C2.
What is the InChIKey of bis[2-[2-(2-bicyclo[2.1.1]hexanyl)ethoxycarbonyl]-3,4,6-trichlorophenyl] oxalate?
The InChIKey is VQWYVWYMXMMVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl6O8/c33-19-11-21(35)27(23(25(19)37)29(39)43-3-1-15-5-13-7-17(15)8-13)45-31(41)32(42)46-28-22(36)12-20(34)26(38)24(28)30(40)44-4-2-16-6-14-9-18(16)10-14/h11-18H,1-10H2.
What are the key properties of bis[2-[2-(2-bicyclo[2.1.1]hexanyl)ethoxycarbonyl]-3,4,6-trichlorophenyl] oxalate?
bis[2-[2-(2-bicyclo[2.1.1]hexanyl)ethoxycarbonyl]-3,4,6-trichlorophenyl] oxalate has a molecular weight of 753.29 g/mol, XLogP of 9.30, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-(2-bicyclo[2.1.1]hexanyl)ethoxycarbonyl]-3,4,6-trichlorophenyl] oxalate is sourced from PubChem (CID 87273523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).