3-ethyl-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyridine-2,6-dione

C35H43F6NO5 — CID 89151992

About 3-ethyl-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyridine-2,6-dione

3-ethyl-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyridine-2,6-dione (PubChem CID 89151992) has the molecular formula C35H43F6NO5 and a molecular weight of 671.72 g/mol. Its IUPAC name is 3-ethyl-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyridine-2,6-dione.

Molecular Properties

• Compound Name: 3-ethyl-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyridine-2,6-dione
• PubChem CID: 89151992
• Molecular Formula: C35H43F6NO5
• Molecular Weight: 671.72 g/mol
• Exact Mass: 671.30
• IUPAC Name: 3-ethyl-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyridine-2,6-dione
• SMILES: CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)C=CC(CC)(c2ccc(OC(C)C)cc2)C1=O
• InChI: InChI=1S/C35H43F6NO5/c1-6-11-24-21-27(33(45,34(36,37)38)35(39,40)41)22-25(12-7-2)30(24)46-20-10-9-19-42-29(43)17-18-32(8-3,31(42)44)26-13-15-28(16-14-26)47-23(4)5/h13-18,21-23,45H,6-12,19-20H2,1-5H3
• InChIKey: DMHJKRJFIWIOGQ-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.72
LogP ≤ 5	8.12
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 3-ethyl-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyridine-2,6-dione?

The IUPAC name of 3-ethyl-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyridine-2,6-dione (CID 89151992) is 3-ethyl-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyridine-2,6-dione.

What is the SMILES notation for 3-ethyl-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyridine-2,6-dione?

The canonical SMILES for 3-ethyl-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyridine-2,6-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)C=CC(CC)(c2ccc(OC(C)C)cc2)C1=O.

What is the InChIKey of 3-ethyl-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyridine-2,6-dione?

The InChIKey is DMHJKRJFIWIOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F6NO5/c1-6-11-24-21-27(33(45,34(36,37)38)35(39,40)41)22-25(12-7-2)30(24)46-20-10-9-19-42-29(43)17-18-32(8-3,31(42)44)26-13-15-28(16-14-26)47-23(4)5/h13-18,21-23,45H,6-12,19-20H2,1-5H3.

What are the key properties of 3-ethyl-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyridine-2,6-dione?

3-ethyl-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyridine-2,6-dione has a molecular weight of 671.72 g/mol, XLogP of 8.12, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyridine-2,6-dione is sourced from PubChem (CID 89151992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).