bis(2,4,6-trichlorophenyl) benzene-1,2-dicarboxylate

C20H8Cl6O4 — CID 54423741

IUPACbis(2,4,6-trichlorophenyl) benzene-1,2-dicarboxylate
SMILESO=C(Oc1c(Cl)cc(Cl)cc1Cl)c1ccccc1C(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C20H8Cl6O4/c21-9-5-13(23)17(14(24)6-9)29-19(27)11-3-1-2-4-12(11)20(28)30-18-15(25)7-10(22)8-16(18)26/h1-8H
InChIKeyWCPJPSPJHQSXCB-UHFFFAOYSA-N
MW525.00 g/mol
LogP8.05
Rot. Bonds4

About bis(2,4,6-trichlorophenyl) benzene-1,2-dicarboxylate

bis(2,4,6-trichlorophenyl) benzene-1,2-dicarboxylate (PubChem CID 54423741) has the molecular formula C20H8Cl6O4 and a molecular weight of 525.00 g/mol. Its IUPAC name is bis(2,4,6-trichlorophenyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2,4,6-trichlorophenyl) benzene-1,2-dicarboxylate
PubChem CID54423741
Molecular FormulaC20H8Cl6O4
Molecular Weight525.00 g/mol
Exact Mass521.86
IUPAC Namebis(2,4,6-trichlorophenyl) benzene-1,2-dicarboxylate
SMILESO=C(Oc1c(Cl)cc(Cl)cc1Cl)c1ccccc1C(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C20H8Cl6O4/c21-9-5-13(23)17(14(24)6-9)29-19(27)11-3-1-2-4-12(11)20(28)30-18-15(25)7-10(22)8-16(18)26/h1-8H
InChIKeyWCPJPSPJHQSXCB-UHFFFAOYSA-N
XLogP8.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.00
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,4,6-trichlorophenyl) 2-hydroxybenzoate
CID 23297410
(2-bromo-4,6-dichlorophenyl) benzoate
CID 23010908
(2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate
CID 71348420
2-[3-(2-carboxy-4,6-dichlorophenoxy)carbonylbenzoyl]oxy-3,5-dichlorobenzoic acid
CID 176845676
(2,4,6-trichlorophenyl) 3-methyl-1,2-oxazole-5-carboxylate
CID 55386516
(2,4-dichlorophenyl) 2-hydroxybenzoate
CID 520433
(3,5-dichlorophenyl) 2-hydroxybenzoate
CID 157309463
(2,4-dichloronaphthalen-1-yl) 2-(trifluoromethyl)benzoate
CID 91726264
bis(2,4,6-trichlorophenyl) 5-methylpyridine-2,4-dicarboxylate
CID 156874353
[2,4-dichloro-6-[2-(2,4,6-trichlorophenyl)ethanehydrazonoyl]phenyl] 2-fluorobenzoate
CID 76844565
[2,4-dichloro-6-[2-(2,4,6-trichlorophenyl)ethanehydrazonoyl]phenyl] 2-fluorobenzoate
CID 53433164
benzyl (2,4,6-trichlorophenyl) carbonate
CID 165347479

Frequently Asked Questions

What is the IUPAC name of bis(2,4,6-trichlorophenyl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(2,4,6-trichlorophenyl) benzene-1,2-dicarboxylate (CID 54423741) is bis(2,4,6-trichlorophenyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2,4,6-trichlorophenyl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(2,4,6-trichlorophenyl) benzene-1,2-dicarboxylate is O=C(Oc1c(Cl)cc(Cl)cc1Cl)c1ccccc1C(=O)Oc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of bis(2,4,6-trichlorophenyl) benzene-1,2-dicarboxylate?
The InChIKey is WCPJPSPJHQSXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8Cl6O4/c21-9-5-13(23)17(14(24)6-9)29-19(27)11-3-1-2-4-12(11)20(28)30-18-15(25)7-10(22)8-16(18)26/h1-8H.
What are the key properties of bis(2,4,6-trichlorophenyl) benzene-1,2-dicarboxylate?
bis(2,4,6-trichlorophenyl) benzene-1,2-dicarboxylate has a molecular weight of 525.00 g/mol, XLogP of 8.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4,6-trichlorophenyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 54423741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).