bis[3,4,6-trichloro-2-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] oxalate

C34H36Cl6O8 — CID 87273272

IUPACbis[3,4,6-trichloro-2-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] oxalate
SMILESCC(CCCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCCC(C)CC1CC1)CC1CC1
InChIInChI=1S/C34H36Cl6O8/c1-17(13-19-7-8-19)5-3-11-45-31(41)25-27(39)21(35)15-23(37)29(25)47-33(43)34(44)48-30-24(38)16-22(36)28(40)26(30)32(42)46-12-4-6-18(2)14-20-9-10-20/h15-20H,3-14H2,1-2H3
InChIKeyNXOQFNRRYHENRB-UHFFFAOYSA-N
MW785.37 g/mol
LogP10.86
Rot. Bonds16

About bis[3,4,6-trichloro-2-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] oxalate

bis[3,4,6-trichloro-2-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] oxalate (PubChem CID 87273272) has the molecular formula C34H36Cl6O8 and a molecular weight of 785.37 g/mol. Its IUPAC name is bis[3,4,6-trichloro-2-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] oxalate.

Molecular Properties

Compound Namebis[3,4,6-trichloro-2-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] oxalate
PubChem CID87273272
Molecular FormulaC34H36Cl6O8
Molecular Weight785.37 g/mol
Exact Mass782.05
IUPAC Namebis[3,4,6-trichloro-2-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] oxalate
SMILESCC(CCCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCCC(C)CC1CC1)CC1CC1
InChIInChI=1S/C34H36Cl6O8/c1-17(13-19-7-8-19)5-3-11-45-31(41)25-27(39)21(35)15-23(37)29(25)47-33(43)34(44)48-30-24(38)16-22(36)28(40)26(30)32(42)46-12-4-6-18(2)14-20-9-10-20/h15-20H,3-14H2,1-2H3
InChIKeyNXOQFNRRYHENRB-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': '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-(4-cyclopropylpentoxycarbonyl)phenyl] oxalate
CID 87272808
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-(3,7-dimethyloctoxycarbonyl)phenyl] oxalate
CID 87273550
bis[3,4,6-trichloro-2-(5-cyclopropylpentoxycarbonyl)phenyl] oxalate
CID 87272940
bis[3,4,6-trichloro-2-(5-methylhexoxycarbonyl)phenyl] oxalate
CID 86342321
bis[3,4,6-trichloro-2-(6-methylnonoxycarbonyl)phenyl] oxalate
CID 87273334
2-oxo-2-[3,4,6-trichloro-2-(4,5-dimethylhexoxycarbonyl)phenoxy]acetic acid
CID 151134332
2-oxo-2-[3,4,6-trichloro-2-(4-methylpentoxycarbonyl)phenoxy]acetic acid
CID 87275812
bis[3,4,6-trichloro-2-(3-cyclohexylpropoxycarbonyl)phenyl] oxalate
CID 87273456
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-(1-methylcyclobutyl)butoxycarbonyl]phenyl] oxalate
CID 88957960

Frequently Asked Questions

What is the IUPAC name of bis[3,4,6-trichloro-2-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] oxalate?
The IUPAC name of bis[3,4,6-trichloro-2-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] oxalate (CID 87273272) is bis[3,4,6-trichloro-2-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] oxalate.
What is the SMILES notation for bis[3,4,6-trichloro-2-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] oxalate?
The canonical SMILES for bis[3,4,6-trichloro-2-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] oxalate is CC(CCCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCCCC(C)CC1CC1)CC1CC1.
What is the InChIKey of bis[3,4,6-trichloro-2-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] oxalate?
The InChIKey is NXOQFNRRYHENRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl6O8/c1-17(13-19-7-8-19)5-3-11-45-31(41)25-27(39)21(35)15-23(37)29(25)47-33(43)34(44)48-30-24(38)16-22(36)28(40)26(30)32(42)46-12-4-6-18(2)14-20-9-10-20/h15-20H,3-14H2,1-2H3.
What are the key properties of bis[3,4,6-trichloro-2-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] oxalate?
bis[3,4,6-trichloro-2-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] 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-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] oxalate is sourced from PubChem (CID 87273272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).