tert-butyl 3-[4-[5-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-methoxyphenyl]propanoate

C29H38F3NO5 — CID 159784964

About tert-butyl 3-[4-[5-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-methoxyphenyl]propanoate

tert-butyl 3-[4-[5-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-methoxyphenyl]propanoate (PubChem CID 159784964) has the molecular formula C29H38F3NO5 and a molecular weight of 537.62 g/mol. Its IUPAC name is tert-butyl 3-[4-[5-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-methoxyphenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[5-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-methoxyphenyl]propanoate
• PubChem CID: 159784964
• Molecular Formula: C29H38F3NO5
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.27
• IUPAC Name: tert-butyl 3-[4-[5-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-methoxyphenyl]propanoate
• SMILES: CCCCOc1nc(C(F)(F)F)ccc1CCC(=O)C(C)c1ccc(CCC(=O)OC(C)(C)C)c(OC)c1
• InChI: InChI=1S/C29H38F3NO5/c1-7-8-17-37-27-21(12-15-25(33-27)29(30,31)32)11-14-23(34)19(2)22-10-9-20(24(18-22)36-6)13-16-26(35)38-28(3,4)5/h9-10,12,15,18-19H,7-8,11,13-14,16-17H2,1-6H3
• InChIKey: OGVAIEGGVAYYLN-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 74.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[5-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-methoxyphenyl]propanoate?

The IUPAC name of tert-butyl 3-[4-[5-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-methoxyphenyl]propanoate (CID 159784964) is tert-butyl 3-[4-[5-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-methoxyphenyl]propanoate.

What is the SMILES notation for tert-butyl 3-[4-[5-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-methoxyphenyl]propanoate?

The canonical SMILES for tert-butyl 3-[4-[5-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-methoxyphenyl]propanoate is CCCCOc1nc(C(F)(F)F)ccc1CCC(=O)C(C)c1ccc(CCC(=O)OC(C)(C)C)c(OC)c1.

What is the InChIKey of tert-butyl 3-[4-[5-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-methoxyphenyl]propanoate?

The InChIKey is OGVAIEGGVAYYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3NO5/c1-7-8-17-37-27-21(12-15-25(33-27)29(30,31)32)11-14-23(34)19(2)22-10-9-20(24(18-22)36-6)13-16-26(35)38-28(3,4)5/h9-10,12,15,18-19H,7-8,11,13-14,16-17H2,1-6H3.

What are the key properties of tert-butyl 3-[4-[5-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-methoxyphenyl]propanoate?

tert-butyl 3-[4-[5-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-methoxyphenyl]propanoate has a molecular weight of 537.62 g/mol, XLogP of 6.87, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[5-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-methoxyphenyl]propanoate is sourced from PubChem (CID 159784964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).