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

C34H36Cl6O8 — CID 87273456

IUPACbis[3,4,6-trichloro-2-(3-cyclohexylpropoxycarbonyl)phenyl] oxalate
SMILESO=C(Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCCC1CCCCC1)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCCC1CCCCC1
InChIInChI=1S/C34H36Cl6O8/c35-21-17-23(37)29(25(27(21)39)31(41)45-15-7-13-19-9-3-1-4-10-19)47-33(43)34(44)48-30-24(38)18-22(36)28(40)26(30)32(42)46-16-8-14-20-11-5-2-6-12-20/h17-20H,1-16H2
InChIKeySKIGIBBYAQMNTH-UHFFFAOYSA-N
MW785.37 g/mol
LogP11.15
Rot. Bonds12

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

bis[3,4,6-trichloro-2-(3-cyclohexylpropoxycarbonyl)phenyl] oxalate (PubChem CID 87273456) has the molecular formula C34H36Cl6O8 and a molecular weight of 785.37 g/mol. Its IUPAC name is bis[3,4,6-trichloro-2-(3-cyclohexylpropoxycarbonyl)phenyl] oxalate.

Molecular Properties

Compound Namebis[3,4,6-trichloro-2-(3-cyclohexylpropoxycarbonyl)phenyl] oxalate
PubChem CID87273456
Molecular FormulaC34H36Cl6O8
Molecular Weight785.37 g/mol
Exact Mass782.05
IUPAC Namebis[3,4,6-trichloro-2-(3-cyclohexylpropoxycarbonyl)phenyl] oxalate
SMILESO=C(Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCCC1CCCCC1)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCCC1CCCCC1
InChIInChI=1S/C34H36Cl6O8/c35-21-17-23(37)29(25(27(21)39)31(41)45-15-7-13-19-9-3-1-4-10-19)47-33(43)34(44)48-30-24(38)18-22(36)28(40)26(30)32(42)46-16-8-14-20-11-5-2-6-12-20/h17-20H,1-16H2
InChIKeySKIGIBBYAQMNTH-UHFFFAOYSA-N
XLogP11.15
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.37
LogP ≤ 511.15
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': '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-(5-cyclopropylpentoxycarbonyl)phenyl] oxalate
CID 87272940
bis[3,4,6-trichloro-2-[2-(3,4-dimethylcyclopentyl)ethoxycarbonyl]phenyl] oxalate
CID 87272822
bis[3,4,6-trichloro-2-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] oxalate
CID 87273272
bis[2-[2-(2-bicyclo[2.1.1]hexanyl)ethoxycarbonyl]-3,4,6-trichlorophenyl] oxalate
CID 87273523
bis[3,4,6-trichloro-2-(4-cyclopropylpentoxycarbonyl)phenyl] oxalate
CID 87272808
bis[3,4,6-trichloro-2-[2-(2,3,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate
CID 87273121
bis[3,4,6-trichloro-2-(5-methylhexoxycarbonyl)phenyl] oxalate
CID 86342321
bis[3,4,6-trichloro-2-[2-(2-ethyl-3-methylcyclopropyl)ethoxycarbonyl]phenyl] oxalate
CID 87273210
bis[3,4,6-trichloro-2-[2-(2,2,4-trimethylcyclobutyl)ethoxycarbonyl]phenyl] oxalate
CID 87272749
2-oxo-2-[3,4,6-trichloro-2-(3-cyclopropyl-3-methylbutoxy)carbonylphenoxy]acetic acid
CID 152554579
2-O-[3,4,6-trichloro-2-[2-(2,5-dimethylcyclopentyl)ethoxycarbonyl]phenyl] 1-O-[3,4,6-trichloro-2-(4,7-dimethyloctoxycarbonyl)phenyl] oxalate
CID 88957969
bis[3,4,6-trichloro-2-(2-cyclopropyl-2-methylpentoxy)carbonylphenyl] oxalate
CID 87273579

Frequently Asked Questions

What is the IUPAC name of bis[3,4,6-trichloro-2-(3-cyclohexylpropoxycarbonyl)phenyl] oxalate?
The IUPAC name of bis[3,4,6-trichloro-2-(3-cyclohexylpropoxycarbonyl)phenyl] oxalate (CID 87273456) is bis[3,4,6-trichloro-2-(3-cyclohexylpropoxycarbonyl)phenyl] oxalate.
What is the SMILES notation for bis[3,4,6-trichloro-2-(3-cyclohexylpropoxycarbonyl)phenyl] oxalate?
The canonical SMILES for bis[3,4,6-trichloro-2-(3-cyclohexylpropoxycarbonyl)phenyl] oxalate is O=C(Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCCC1CCCCC1)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCCC1CCCCC1.
What is the InChIKey of bis[3,4,6-trichloro-2-(3-cyclohexylpropoxycarbonyl)phenyl] oxalate?
The InChIKey is SKIGIBBYAQMNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl6O8/c35-21-17-23(37)29(25(27(21)39)31(41)45-15-7-13-19-9-3-1-4-10-19)47-33(43)34(44)48-30-24(38)18-22(36)28(40)26(30)32(42)46-16-8-14-20-11-5-2-6-12-20/h17-20H,1-16H2.
What are the key properties of bis[3,4,6-trichloro-2-(3-cyclohexylpropoxycarbonyl)phenyl] oxalate?
bis[3,4,6-trichloro-2-(3-cyclohexylpropoxycarbonyl)phenyl] oxalate has a molecular weight of 785.37 g/mol, XLogP of 11.15, 12 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-(3-cyclohexylpropoxycarbonyl)phenyl] oxalate is sourced from PubChem (CID 87273456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).