1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)phenyl]butane-1,4-dione

C24H21ClFNO5 — CID 146835922

About 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)phenyl]butane-1,4-dione

1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)phenyl]butane-1,4-dione (PubChem CID 146835922) has the molecular formula C24H21ClFNO5 and a molecular weight of 457.89 g/mol. Its IUPAC name is 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)phenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)phenyl]butane-1,4-dione
• PubChem CID: 146835922
• Molecular Formula: C24H21ClFNO5
• Molecular Weight: 457.89 g/mol
• Exact Mass: 457.11
• IUPAC Name: 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)phenyl]butane-1,4-dione
• SMILES: COc1ccc(C(=O)CCC(=O)c2ccc(OCCO)cc2)nc1-c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C24H21ClFNO5/c1-31-23-11-8-20(27-24(23)16-4-7-19(26)18(25)14-16)22(30)10-9-21(29)15-2-5-17(6-3-15)32-13-12-28/h2-8,11,14,28H,9-10,12-13H2,1H3
• InChIKey: SFCKKMLNWIIXOL-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 85.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.89
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)phenyl]butane-1,4-dione?

The IUPAC name of 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)phenyl]butane-1,4-dione (CID 146835922) is 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)phenyl]butane-1,4-dione.

What is the SMILES notation for 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)phenyl]butane-1,4-dione?

The canonical SMILES for 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)phenyl]butane-1,4-dione is COc1ccc(C(=O)CCC(=O)c2ccc(OCCO)cc2)nc1-c1ccc(F)c(Cl)c1.

What is the InChIKey of 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)phenyl]butane-1,4-dione?

The InChIKey is SFCKKMLNWIIXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFNO5/c1-31-23-11-8-20(27-24(23)16-4-7-19(26)18(25)14-16)22(30)10-9-21(29)15-2-5-17(6-3-15)32-13-12-28/h2-8,11,14,28H,9-10,12-13H2,1H3.

What are the key properties of 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)phenyl]butane-1,4-dione?

1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)phenyl]butane-1,4-dione has a molecular weight of 457.89 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)phenyl]butane-1,4-dione is sourced from PubChem (CID 146835922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).