(4-acetyl-2-methoxyphenyl) 3,4,5-trichloropyridine-2-carboxylate

C15H10Cl3NO4 — CID 16551449

IUPAC(4-acetyl-2-methoxyphenyl) 3,4,5-trichloropyridine-2-carboxylate
SMILESCOc1cc(C(C)=O)ccc1OC(=O)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C15H10Cl3NO4/c1-7(20)8-3-4-10(11(5-8)22-2)23-15(21)14-13(18)12(17)9(16)6-19-14/h3-6H,1-2H3
InChIKeyMBXINRMJOFZYFD-UHFFFAOYSA-N
MW374.61 g/mol
LogP4.47
Rot. Bonds4

About (4-acetyl-2-methoxyphenyl) 3,4,5-trichloropyridine-2-carboxylate

(4-acetyl-2-methoxyphenyl) 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 16551449) has the molecular formula C15H10Cl3NO4 and a molecular weight of 374.61 g/mol. Its IUPAC name is (4-acetyl-2-methoxyphenyl) 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name(4-acetyl-2-methoxyphenyl) 3,4,5-trichloropyridine-2-carboxylate
PubChem CID16551449
Molecular FormulaC15H10Cl3NO4
Molecular Weight374.61 g/mol
Exact Mass372.97
IUPAC Name(4-acetyl-2-methoxyphenyl) 3,4,5-trichloropyridine-2-carboxylate
SMILESCOc1cc(C(C)=O)ccc1OC(=O)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C15H10Cl3NO4/c1-7(20)8-3-4-10(11(5-8)22-2)23-15(21)14-13(18)12(17)9(16)6-19-14/h3-6H,1-2H3
InChIKeyMBXINRMJOFZYFD-UHFFFAOYSA-N
XLogP4.47
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.61
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxycarbonylphenyl) 3,4,5-trichloropyridine-2-carboxylate
CID 8961342
(4-acetyl-2-methoxyphenyl) 4-bromobenzoate
CID 7658775
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2484869
1-(4-chloro-3-methoxyphenyl)ethanone
CID 18699227
(2-chlorophenyl) 3,4-dimethoxybenzoate
CID 19181520
(4-acetyl-2-methoxyphenyl) 3-methoxybenzoate
CID 8868766
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 41156292
[3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 994063
1-[4-[2-(2,4-dichlorophenoxy)ethoxy]-3-methoxyphenyl]ethanone
CID 112788064
(4-acetyl-2-methoxyphenyl) (E)-3-(2-chlorophenyl)prop-2-enoate
CID 19167656
(3-chloro-4-methoxyphenyl) 4-acetylbenzoate
CID 21024683
1-[4-chloro-3-(3,4-dimethoxyphenyl)phenyl]ethanone
CID 82540809

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-2-methoxyphenyl) 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of (4-acetyl-2-methoxyphenyl) 3,4,5-trichloropyridine-2-carboxylate (CID 16551449) is (4-acetyl-2-methoxyphenyl) 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for (4-acetyl-2-methoxyphenyl) 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for (4-acetyl-2-methoxyphenyl) 3,4,5-trichloropyridine-2-carboxylate is COc1cc(C(C)=O)ccc1OC(=O)c1ncc(Cl)c(Cl)c1Cl.
What is the InChIKey of (4-acetyl-2-methoxyphenyl) 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is MBXINRMJOFZYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl3NO4/c1-7(20)8-3-4-10(11(5-8)22-2)23-15(21)14-13(18)12(17)9(16)6-19-14/h3-6H,1-2H3.
What are the key properties of (4-acetyl-2-methoxyphenyl) 3,4,5-trichloropyridine-2-carboxylate?
(4-acetyl-2-methoxyphenyl) 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 374.61 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-2-methoxyphenyl) 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 16551449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).