1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-3-(2-methoxyphenyl)-3-methylpyridine-2,6-dione

C29H31F6NO5 — CID 89151964

About 1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-3-(2-methoxyphenyl)-3-methylpyridine-2,6-dione

1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-3-(2-methoxyphenyl)-3-methylpyridine-2,6-dione (PubChem CID 89151964) has the molecular formula C29H31F6NO5 and a molecular weight of 587.56 g/mol. Its IUPAC name is 1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-3-(2-methoxyphenyl)-3-methylpyridine-2,6-dione.

Molecular Properties

• Compound Name: 1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-3-(2-methoxyphenyl)-3-methylpyridine-2,6-dione
• PubChem CID: 89151964
• Molecular Formula: C29H31F6NO5
• Molecular Weight: 587.56 g/mol
• Exact Mass: 587.21
• IUPAC Name: 1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-3-(2-methoxyphenyl)-3-methylpyridine-2,6-dione
• SMILES: CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)C=CC(C)(c2ccccc2OC)C1=O
• InChI: InChI=1S/C29H31F6NO5/c1-4-9-19-18-20(27(39,28(30,31)32)29(33,34)35)12-13-22(19)41-17-8-7-16-36-24(37)14-15-26(2,25(36)38)21-10-5-6-11-23(21)40-3/h5-6,10-15,18,39H,4,7-9,16-17H2,1-3H3
• InChIKey: YGWIHJJHPWFTAU-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.56
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-3-(2-methoxyphenyl)-3-methylpyridine-2,6-dione?

The IUPAC name of 1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-3-(2-methoxyphenyl)-3-methylpyridine-2,6-dione (CID 89151964) is 1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-3-(2-methoxyphenyl)-3-methylpyridine-2,6-dione.

What is the SMILES notation for 1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-3-(2-methoxyphenyl)-3-methylpyridine-2,6-dione?

The canonical SMILES for 1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-3-(2-methoxyphenyl)-3-methylpyridine-2,6-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)C=CC(C)(c2ccccc2OC)C1=O.

What is the InChIKey of 1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-3-(2-methoxyphenyl)-3-methylpyridine-2,6-dione?

The InChIKey is YGWIHJJHPWFTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6NO5/c1-4-9-19-18-20(27(39,28(30,31)32)29(33,34)35)12-13-22(19)41-17-8-7-16-36-24(37)14-15-26(2,25(36)38)21-10-5-6-11-23(21)40-3/h5-6,10-15,18,39H,4,7-9,16-17H2,1-3H3.

What are the key properties of 1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-3-(2-methoxyphenyl)-3-methylpyridine-2,6-dione?

1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-3-(2-methoxyphenyl)-3-methylpyridine-2,6-dione has a molecular weight of 587.56 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-3-(2-methoxyphenyl)-3-methylpyridine-2,6-dione is sourced from PubChem (CID 89151964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).