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

C34H24Cl6O8 — CID 86342428

IUPACbis[3,4,6-trichloro-2-[(2,6-dimethylphenyl)methoxycarbonyl]phenyl] oxalate
SMILESCc1cccc(C)c1COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCc1c(C)cccc1C
InChIInChI=1S/C34H24Cl6O8/c1-15-7-5-8-16(2)19(15)13-45-31(41)25-27(39)21(35)11-23(37)29(25)47-33(43)34(44)48-30-24(38)12-22(36)28(40)26(30)32(42)46-14-20-17(3)9-6-10-18(20)4/h5-12H,13-14H2,1-4H3
InChIKeyDOOMWHNZZMMCNO-UHFFFAOYSA-N
MW773.28 g/mol
LogP10.07
Rot. Bonds8

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

bis[3,4,6-trichloro-2-[(2,6-dimethylphenyl)methoxycarbonyl]phenyl] oxalate (PubChem CID 86342428) has the molecular formula C34H24Cl6O8 and a molecular weight of 773.28 g/mol. Its IUPAC name is bis[3,4,6-trichloro-2-[(2,6-dimethylphenyl)methoxycarbonyl]phenyl] oxalate.

Molecular Properties

Compound Namebis[3,4,6-trichloro-2-[(2,6-dimethylphenyl)methoxycarbonyl]phenyl] oxalate
PubChem CID86342428
Molecular FormulaC34H24Cl6O8
Molecular Weight773.28 g/mol
Exact Mass769.96
IUPAC Namebis[3,4,6-trichloro-2-[(2,6-dimethylphenyl)methoxycarbonyl]phenyl] oxalate
SMILESCc1cccc(C)c1COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCc1c(C)cccc1C
InChIInChI=1S/C34H24Cl6O8/c1-15-7-5-8-16(2)19(15)13-45-31(41)25-27(39)21(35)11-23(37)29(25)47-33(43)34(44)48-30-24(38)12-22(36)28(40)26(30)32(42)46-14-20-17(3)9-6-10-18(20)4/h5-12H,13-14H2,1-4H3
InChIKeyDOOMWHNZZMMCNO-UHFFFAOYSA-N
XLogP10.07
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.28
LogP ≤ 510.07
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-methylphenyl)methoxycarbonyl]phenyl] oxalate
CID 86342354
bis[3,4,6-trichloro-2-(3,3-dimethylhexoxycarbonyl)phenyl] oxalate
CID 87272823
bis[3,4,6-trichloro-2-(2,3,3-trimethylbutoxycarbonyl)phenyl] oxalate
CID 88957821
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
2-oxo-2-[3,4,6-trichloro-2-(2,2-dimethylpentoxycarbonyl)phenoxy]acetic acid
CID 150112016
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-(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-[2-(3,4-dimethylcyclopentyl)ethoxycarbonyl]phenyl] oxalate
CID 87272822
(2,6-dimethylphenyl)methyl 4-amino-2-chlorobenzoate
CID 78998446
bis[3,4,6-trichloro-2-(3-ethyl-2,4-dimethylpentoxy)carbonylphenyl] oxalate
CID 87272472

Frequently Asked Questions

What is the IUPAC name of bis[3,4,6-trichloro-2-[(2,6-dimethylphenyl)methoxycarbonyl]phenyl] oxalate?
The IUPAC name of bis[3,4,6-trichloro-2-[(2,6-dimethylphenyl)methoxycarbonyl]phenyl] oxalate (CID 86342428) is bis[3,4,6-trichloro-2-[(2,6-dimethylphenyl)methoxycarbonyl]phenyl] oxalate.
What is the SMILES notation for bis[3,4,6-trichloro-2-[(2,6-dimethylphenyl)methoxycarbonyl]phenyl] oxalate?
The canonical SMILES for bis[3,4,6-trichloro-2-[(2,6-dimethylphenyl)methoxycarbonyl]phenyl] oxalate is Cc1cccc(C)c1COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OC(=O)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)OCc1c(C)cccc1C.
What is the InChIKey of bis[3,4,6-trichloro-2-[(2,6-dimethylphenyl)methoxycarbonyl]phenyl] oxalate?
The InChIKey is DOOMWHNZZMMCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24Cl6O8/c1-15-7-5-8-16(2)19(15)13-45-31(41)25-27(39)21(35)11-23(37)29(25)47-33(43)34(44)48-30-24(38)12-22(36)28(40)26(30)32(42)46-14-20-17(3)9-6-10-18(20)4/h5-12H,13-14H2,1-4H3.
What are the key properties of bis[3,4,6-trichloro-2-[(2,6-dimethylphenyl)methoxycarbonyl]phenyl] oxalate?
bis[3,4,6-trichloro-2-[(2,6-dimethylphenyl)methoxycarbonyl]phenyl] oxalate has a molecular weight of 773.28 g/mol, XLogP of 10.07, 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-[(2,6-dimethylphenyl)methoxycarbonyl]phenyl] oxalate is sourced from PubChem (CID 86342428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).