(4-methoxycarbonylphenyl) 3,4,5-trichloropyridine-2-carboxylate

C14H8Cl3NO4 — CID 8961342

IUPAC(4-methoxycarbonylphenyl) 3,4,5-trichloropyridine-2-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C14H8Cl3NO4/c1-21-13(19)7-2-4-8(5-3-7)22-14(20)12-11(17)10(16)9(15)6-18-12/h2-6H,1H3
InChIKeyKHXNDXWFBKQSSA-UHFFFAOYSA-N
MW360.58 g/mol
LogP4.05
Rot. Bonds3

About (4-methoxycarbonylphenyl) 3,4,5-trichloropyridine-2-carboxylate

(4-methoxycarbonylphenyl) 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 8961342) has the molecular formula C14H8Cl3NO4 and a molecular weight of 360.58 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 3,4,5-trichloropyridine-2-carboxylate
PubChem CID8961342
Molecular FormulaC14H8Cl3NO4
Molecular Weight360.58 g/mol
Exact Mass358.95
IUPAC Name(4-methoxycarbonylphenyl) 3,4,5-trichloropyridine-2-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C14H8Cl3NO4/c1-21-13(19)7-2-4-8(5-3-7)22-14(20)12-11(17)10(16)9(15)6-18-12/h2-6H,1H3
InChIKeyKHXNDXWFBKQSSA-UHFFFAOYSA-N
XLogP4.05
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.58
LogP ≤ 54.05
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 (4-methoxycarbonylphenyl) 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) 3,4,5-trichloropyridine-2-carboxylate (CID 8961342) is (4-methoxycarbonylphenyl) 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) 3,4,5-trichloropyridine-2-carboxylate is COC(=O)c1ccc(OC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is KHXNDXWFBKQSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl3NO4/c1-21-13(19)7-2-4-8(5-3-7)22-14(20)12-11(17)10(16)9(15)6-18-12/h2-6H,1H3.
What are the key properties of (4-methoxycarbonylphenyl) 3,4,5-trichloropyridine-2-carboxylate?
(4-methoxycarbonylphenyl) 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 360.58 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 8961342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).