1-[4-tert-butyl-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione

C29H32FNO5 — CID 167601027

About 1-[4-tert-butyl-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione

1-[4-tert-butyl-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (PubChem CID 167601027) has the molecular formula C29H32FNO5 and a molecular weight of 493.58 g/mol. Its IUPAC name is 1-[4-tert-butyl-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[4-tert-butyl-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
• PubChem CID: 167601027
• Molecular Formula: C29H32FNO5
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.23
• IUPAC Name: 1-[4-tert-butyl-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
• SMILES: COc1cc(C(=O)CCC(=O)c2cc(C(C)(C)C)cc(-c3ccc(F)c(C)c3)n2)ccc1OCCO
• InChI: InChI=1S/C29H32FNO5/c1-18-14-19(6-8-22(18)30)23-16-21(29(2,3)4)17-24(31-23)26(34)10-9-25(33)20-7-11-27(36-13-12-32)28(15-20)35-5/h6-8,11,14-17,32H,9-10,12-13H2,1-5H3
• InChIKey: SRLFFMXBXMIQKJ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 85.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-tert-butyl-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?

The IUPAC name of 1-[4-tert-butyl-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (CID 167601027) is 1-[4-tert-butyl-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione.

What is the SMILES notation for 1-[4-tert-butyl-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?

The canonical SMILES for 1-[4-tert-butyl-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is COc1cc(C(=O)CCC(=O)c2cc(C(C)(C)C)cc(-c3ccc(F)c(C)c3)n2)ccc1OCCO.

What is the InChIKey of 1-[4-tert-butyl-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?

The InChIKey is SRLFFMXBXMIQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FNO5/c1-18-14-19(6-8-22(18)30)23-16-21(29(2,3)4)17-24(31-23)26(34)10-9-25(33)20-7-11-27(36-13-12-32)28(15-20)35-5/h6-8,11,14-17,32H,9-10,12-13H2,1-5H3.

What are the key properties of 1-[4-tert-butyl-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?

1-[4-tert-butyl-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione has a molecular weight of 493.58 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-tert-butyl-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is sourced from PubChem (CID 167601027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).