4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carbonyl chloride;4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid

C26H13Cl7F2N2O5 — CID 161005648

IUPAC4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carbonyl chloride;4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid
SMILESCOc1c(Cl)ccc(-c2nc(C(=O)Cl)cc(Cl)c2Cl)c1F.COc1c(Cl)ccc(-c2nc(C(=O)O)cc(Cl)c2Cl)c1F
InChIInChI=1S/C13H6Cl4FNO2.C13H7Cl3FNO3/c1-21-12-6(14)3-2-5(10(12)18)11-9(16)7(15)4-8(19-11)13(17)20;1-21-12-6(14)3-2-5(10(12)17)11-9(16)7(15)4-8(18-11)13(19)20/h2-4H,1H3;2-4H,1H3,(H,19,20)
InChIKeyTWLSXEYBEYCNJW-UHFFFAOYSA-N
MW719.57 g/mol
LogP9.79
Rot. Bonds6

About 4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carbonyl chloride;4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid

4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carbonyl chloride;4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid (PubChem CID 161005648) has the molecular formula C26H13Cl7F2N2O5 and a molecular weight of 719.57 g/mol. Its IUPAC name is 4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carbonyl chloride;4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carbonyl chloride;4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid
PubChem CID161005648
Molecular FormulaC26H13Cl7F2N2O5
Molecular Weight719.57 g/mol
Exact Mass715.86
IUPAC Name4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carbonyl chloride;4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid
SMILESCOc1c(Cl)ccc(-c2nc(C(=O)Cl)cc(Cl)c2Cl)c1F.COc1c(Cl)ccc(-c2nc(C(=O)O)cc(Cl)c2Cl)c1F
InChIInChI=1S/C13H6Cl4FNO2.C13H7Cl3FNO3/c1-21-12-6(14)3-2-5(10(12)18)11-9(16)7(15)4-8(19-11)13(17)20;1-21-12-6(14)3-2-5(10(12)17)11-9(16)7(15)4-8(18-11)13(19)20/h2-4H,1H3;2-4H,1H3,(H,19,20)
InChIKeyTWLSXEYBEYCNJW-UHFFFAOYSA-N
XLogP9.79
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.57
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carbonyl chloride;4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid?
The IUPAC name of 4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carbonyl chloride;4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid (CID 161005648) is 4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carbonyl chloride;4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carbonyl chloride;4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carbonyl chloride;4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid is COc1c(Cl)ccc(-c2nc(C(=O)Cl)cc(Cl)c2Cl)c1F.COc1c(Cl)ccc(-c2nc(C(=O)O)cc(Cl)c2Cl)c1F.
What is the InChIKey of 4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carbonyl chloride;4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid?
The InChIKey is TWLSXEYBEYCNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl4FNO2.C13H7Cl3FNO3/c1-21-12-6(14)3-2-5(10(12)18)11-9(16)7(15)4-8(19-11)13(17)20;1-21-12-6(14)3-2-5(10(12)17)11-9(16)7(15)4-8(18-11)13(19)20/h2-4H,1H3;2-4H,1H3,(H,19,20).
What are the key properties of 4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carbonyl chloride;4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid?
4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carbonyl chloride;4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid has a molecular weight of 719.57 g/mol, XLogP of 9.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carbonyl chloride;4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 161005648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).