bis(2,4,6-trichlorophenyl) 5-methylpyridine-2,4-dicarboxylate

C20H9Cl6NO4 — CID 156874353

IUPACbis(2,4,6-trichlorophenyl) 5-methylpyridine-2,4-dicarboxylate
SMILESCc1cnc(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)cc1C(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C20H9Cl6NO4/c1-8-7-27-16(20(29)31-18-14(25)4-10(22)5-15(18)26)6-11(8)19(28)30-17-12(23)2-9(21)3-13(17)24/h2-7H,1H3
InChIKeySVCISZDYAJTIKI-UHFFFAOYSA-N
MW540.01 g/mol
LogP7.75
Rot. Bonds4

About bis(2,4,6-trichlorophenyl) 5-methylpyridine-2,4-dicarboxylate

bis(2,4,6-trichlorophenyl) 5-methylpyridine-2,4-dicarboxylate (PubChem CID 156874353) has the molecular formula C20H9Cl6NO4 and a molecular weight of 540.01 g/mol. Its IUPAC name is bis(2,4,6-trichlorophenyl) 5-methylpyridine-2,4-dicarboxylate.

Molecular Properties

Compound Namebis(2,4,6-trichlorophenyl) 5-methylpyridine-2,4-dicarboxylate
PubChem CID156874353
Molecular FormulaC20H9Cl6NO4
Molecular Weight540.01 g/mol
Exact Mass536.87
IUPAC Namebis(2,4,6-trichlorophenyl) 5-methylpyridine-2,4-dicarboxylate
SMILESCc1cnc(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)cc1C(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C20H9Cl6NO4/c1-8-7-27-16(20(29)31-18-14(25)4-10(22)5-15(18)26)6-11(8)19(28)30-17-12(23)2-9(21)3-13(17)24/h2-7H,1H3
InChIKeySVCISZDYAJTIKI-UHFFFAOYSA-N
XLogP7.75
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.01
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,4,6-trichlorophenyl) 5-methylpyridine-2,4-dicarboxylate?
The IUPAC name of bis(2,4,6-trichlorophenyl) 5-methylpyridine-2,4-dicarboxylate (CID 156874353) is bis(2,4,6-trichlorophenyl) 5-methylpyridine-2,4-dicarboxylate.
What is the SMILES notation for bis(2,4,6-trichlorophenyl) 5-methylpyridine-2,4-dicarboxylate?
The canonical SMILES for bis(2,4,6-trichlorophenyl) 5-methylpyridine-2,4-dicarboxylate is Cc1cnc(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)cc1C(=O)Oc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of bis(2,4,6-trichlorophenyl) 5-methylpyridine-2,4-dicarboxylate?
The InChIKey is SVCISZDYAJTIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9Cl6NO4/c1-8-7-27-16(20(29)31-18-14(25)4-10(22)5-15(18)26)6-11(8)19(28)30-17-12(23)2-9(21)3-13(17)24/h2-7H,1H3.
What are the key properties of bis(2,4,6-trichlorophenyl) 5-methylpyridine-2,4-dicarboxylate?
bis(2,4,6-trichlorophenyl) 5-methylpyridine-2,4-dicarboxylate has a molecular weight of 540.01 g/mol, XLogP of 7.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4,6-trichlorophenyl) 5-methylpyridine-2,4-dicarboxylate is sourced from PubChem (CID 156874353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).