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

C32H20Cl6O8 — CID 86342354

IUPACbis[3,4,6-trichloro-2-[(3-methylphenyl)methoxycarbonyl]phenyl] oxalate
SMILESCc1cccc(COC(=O)c2c(Cl)c(Cl)cc(Cl)c2OC(=O)C(=O)Oc2c(Cl)cc(Cl)c(Cl)c2C(=O)OCc2cccc(C)c2)c1
InChIInChI=1S/C32H20Cl6O8/c1-15-5-3-7-17(9-15)13-43-29(39)23-25(37)19(33)11-21(35)27(23)45-31(41)32(42)46-28-22(36)12-20(34)26(38)24(28)30(40)44-14-18-8-4-6-16(2)10-18/h3-12H,13-14H2,1-2H3
InChIKeyCEVDKTXIVILLRD-UHFFFAOYSA-N
MW745.22 g/mol
LogP9.45
Rot. Bonds8

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

bis[3,4,6-trichloro-2-[(3-methylphenyl)methoxycarbonyl]phenyl] oxalate (PubChem CID 86342354) has the molecular formula C32H20Cl6O8 and a molecular weight of 745.22 g/mol. Its IUPAC name is bis[3,4,6-trichloro-2-[(3-methylphenyl)methoxycarbonyl]phenyl] oxalate.

Molecular Properties

Compound Namebis[3,4,6-trichloro-2-[(3-methylphenyl)methoxycarbonyl]phenyl] oxalate
PubChem CID86342354
Molecular FormulaC32H20Cl6O8
Molecular Weight745.22 g/mol
Exact Mass741.93
IUPAC Namebis[3,4,6-trichloro-2-[(3-methylphenyl)methoxycarbonyl]phenyl] oxalate
SMILESCc1cccc(COC(=O)c2c(Cl)c(Cl)cc(Cl)c2OC(=O)C(=O)Oc2c(Cl)cc(Cl)c(Cl)c2C(=O)OCc2cccc(C)c2)c1
InChIInChI=1S/C32H20Cl6O8/c1-15-5-3-7-17(9-15)13-43-29(39)23-25(37)19(33)11-21(35)27(23)45-31(41)32(42)46-28-22(36)12-20(34)26(38)24(28)30(40)44-14-18-8-4-6-16(2)10-18/h3-12H,13-14H2,1-2H3
InChIKeyCEVDKTXIVILLRD-UHFFFAOYSA-N
XLogP9.45
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.22
LogP ≤ 59.45
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-[(2,6-dimethylphenyl)methoxycarbonyl]phenyl] oxalate
CID 86342428
(3-methylphenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199230
(3-methylphenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
CID 91703718
(3-methylphenyl)methyl 3-hydroxybenzoate
CID 44587285
2-oxo-2-[3,4,6-trichloro-2-(4-methylpentoxycarbonyl)phenoxy]acetic acid
CID 87275812
bis[3,4,6-trichloro-2-[(3-methyl-2-propylcyclobutyl)methoxycarbonyl]phenyl] oxalate
CID 87273143
(3-methylphenyl)methyl 2-chloro-4-nitrobenzoate
CID 7722284
bis[3,4,6-trichloro-2-[(1-ethyl-2,2-dimethylcyclobutyl)methoxycarbonyl]phenyl] oxalate
CID 87273303
bis[3,4,6-trichloro-2-[2-(2-ethyl-3-methylcyclopropyl)ethoxycarbonyl]phenyl] oxalate
CID 87273210
(3-methylphenyl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 18225000
(3-methylphenyl)methyl 2-amino-3-methylbenzoate
CID 60730677
2-oxo-2-[3,4,6-trichloro-2-(4,5-dimethylhexoxycarbonyl)phenoxy]acetic acid
CID 151134332

Frequently Asked Questions

What is the IUPAC name of bis[3,4,6-trichloro-2-[(3-methylphenyl)methoxycarbonyl]phenyl] oxalate?
The IUPAC name of bis[3,4,6-trichloro-2-[(3-methylphenyl)methoxycarbonyl]phenyl] oxalate (CID 86342354) is bis[3,4,6-trichloro-2-[(3-methylphenyl)methoxycarbonyl]phenyl] oxalate.
What is the SMILES notation for bis[3,4,6-trichloro-2-[(3-methylphenyl)methoxycarbonyl]phenyl] oxalate?
The canonical SMILES for bis[3,4,6-trichloro-2-[(3-methylphenyl)methoxycarbonyl]phenyl] oxalate is Cc1cccc(COC(=O)c2c(Cl)c(Cl)cc(Cl)c2OC(=O)C(=O)Oc2c(Cl)cc(Cl)c(Cl)c2C(=O)OCc2cccc(C)c2)c1.
What is the InChIKey of bis[3,4,6-trichloro-2-[(3-methylphenyl)methoxycarbonyl]phenyl] oxalate?
The InChIKey is CEVDKTXIVILLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20Cl6O8/c1-15-5-3-7-17(9-15)13-43-29(39)23-25(37)19(33)11-21(35)27(23)45-31(41)32(42)46-28-22(36)12-20(34)26(38)24(28)30(40)44-14-18-8-4-6-16(2)10-18/h3-12H,13-14H2,1-2H3.
What are the key properties of bis[3,4,6-trichloro-2-[(3-methylphenyl)methoxycarbonyl]phenyl] oxalate?
bis[3,4,6-trichloro-2-[(3-methylphenyl)methoxycarbonyl]phenyl] oxalate has a molecular weight of 745.22 g/mol, XLogP of 9.45, 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-[(3-methylphenyl)methoxycarbonyl]phenyl] oxalate is sourced from PubChem (CID 86342354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).