2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate;molecular hydrogen

C34H36Cl2F2N2O6 — CID 157450566

About 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate;molecular hydrogen

2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate;molecular hydrogen (PubChem CID 157450566) has the molecular formula C34H36Cl2F2N2O6 and a molecular weight of 677.57 g/mol. Its IUPAC name is 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate;molecular hydrogen
• PubChem CID: 157450566
• Molecular Formula: C34H36Cl2F2N2O6
• Molecular Weight: 677.57 g/mol
• Exact Mass: 676.19
• IUPAC Name: 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate;molecular hydrogen
• SMILES: CC(C)COc1cc(F)cc(-c2ccc(C(=O)O)c(Cl)n2)c1.CCOC(=O)c1ccc(-c2cc(F)cc(OCC(C)C)c2)nc1Cl.[H][H]
• InChI: InChI=1S/C18H19ClFNO3.C16H15ClFNO3.H2/c1-4-23-18(22)15-5-6-16(21-17(15)19)12-7-13(20)9-14(8-12)24-10-11(2)3;1-9(2)8-22-12-6-10(5-11(18)7-12)14-4-3-13(16(20)21)15(17)19-14;/h5-9,11H,4,10H2,1-3H3;3-7,9H,8H2,1-2H3,(H,20,21);1H
• InChIKey: BSTDRAVMVMJBEJ-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 107.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.57
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate;molecular hydrogen?

The IUPAC name of 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate;molecular hydrogen (CID 157450566) is 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate;molecular hydrogen.

What is the SMILES notation for 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate;molecular hydrogen?

The canonical SMILES for 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate;molecular hydrogen is CC(C)COc1cc(F)cc(-c2ccc(C(=O)O)c(Cl)n2)c1.CCOC(=O)c1ccc(-c2cc(F)cc(OCC(C)C)c2)nc1Cl.[H][H].

What is the InChIKey of 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate;molecular hydrogen?

The InChIKey is BSTDRAVMVMJBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO3.C16H15ClFNO3.H2/c1-4-23-18(22)15-5-6-16(21-17(15)19)12-7-13(20)9-14(8-12)24-10-11(2)3;1-9(2)8-22-12-6-10(5-11(18)7-12)14-4-3-13(16(20)21)15(17)19-14;/h5-9,11H,4,10H2,1-3H3;3-7,9H,8H2,1-2H3,(H,20,21);1H.

What are the key properties of 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate;molecular hydrogen?

2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate;molecular hydrogen has a molecular weight of 677.57 g/mol, XLogP of 9.27, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylic acid;ethyl 2-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate;molecular hydrogen is sourced from PubChem (CID 157450566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).