4-[3-tert-butyl-5-[3-(2-cyano-5-ethoxyphenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanoyl]-2-hydroxyphenoxy]butanamide

C31H37N3O5 — CID 91451241

About 4-[3-tert-butyl-5-[3-(2-cyano-5-ethoxyphenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanoyl]-2-hydroxyphenoxy]butanamide

4-[3-tert-butyl-5-[3-(2-cyano-5-ethoxyphenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanoyl]-2-hydroxyphenoxy]butanamide (PubChem CID 91451241) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is 4-[3-tert-butyl-5-[3-(2-cyano-5-ethoxyphenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanoyl]-2-hydroxyphenoxy]butanamide.

Molecular Properties

• Compound Name: 4-[3-tert-butyl-5-[3-(2-cyano-5-ethoxyphenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanoyl]-2-hydroxyphenoxy]butanamide
• PubChem CID: 91451241
• Molecular Formula: C31H37N3O5
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.27
• IUPAC Name: 4-[3-tert-butyl-5-[3-(2-cyano-5-ethoxyphenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanoyl]-2-hydroxyphenoxy]butanamide
• SMILES: CCOc1ccc(C#N)c(CC(C)(C(=O)c2cc(OCCCC(N)=O)c(O)c(C(C)(C)C)c2)c2ccc[nH]2)c1
• InChI: InChI=1S/C31H37N3O5/c1-6-38-23-12-11-20(19-32)22(15-23)18-31(5,26-9-7-13-34-26)29(37)21-16-24(30(2,3)4)28(36)25(17-21)39-14-8-10-27(33)35/h7,9,11-13,15-17,34,36H,6,8,10,14,18H2,1-5H3,(H2,33,35)
• InChIKey: HZISZGIBVRJMKF-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 138.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
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 4-[3-tert-butyl-5-[3-(2-cyano-5-ethoxyphenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanoyl]-2-hydroxyphenoxy]butanamide?

The IUPAC name of 4-[3-tert-butyl-5-[3-(2-cyano-5-ethoxyphenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanoyl]-2-hydroxyphenoxy]butanamide (CID 91451241) is 4-[3-tert-butyl-5-[3-(2-cyano-5-ethoxyphenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanoyl]-2-hydroxyphenoxy]butanamide.

What is the SMILES notation for 4-[3-tert-butyl-5-[3-(2-cyano-5-ethoxyphenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanoyl]-2-hydroxyphenoxy]butanamide?

The canonical SMILES for 4-[3-tert-butyl-5-[3-(2-cyano-5-ethoxyphenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanoyl]-2-hydroxyphenoxy]butanamide is CCOc1ccc(C#N)c(CC(C)(C(=O)c2cc(OCCCC(N)=O)c(O)c(C(C)(C)C)c2)c2ccc[nH]2)c1.

What is the InChIKey of 4-[3-tert-butyl-5-[3-(2-cyano-5-ethoxyphenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanoyl]-2-hydroxyphenoxy]butanamide?

The InChIKey is HZISZGIBVRJMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-6-38-23-12-11-20(19-32)22(15-23)18-31(5,26-9-7-13-34-26)29(37)21-16-24(30(2,3)4)28(36)25(17-21)39-14-8-10-27(33)35/h7,9,11-13,15-17,34,36H,6,8,10,14,18H2,1-5H3,(H2,33,35).

What are the key properties of 4-[3-tert-butyl-5-[3-(2-cyano-5-ethoxyphenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanoyl]-2-hydroxyphenoxy]butanamide?

4-[3-tert-butyl-5-[3-(2-cyano-5-ethoxyphenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanoyl]-2-hydroxyphenoxy]butanamide has a molecular weight of 531.65 g/mol, XLogP of 5.32, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-tert-butyl-5-[3-(2-cyano-5-ethoxyphenyl)-2-methyl-2-(1H-pyrrol-2-yl)propanoyl]-2-hydroxyphenoxy]butanamide is sourced from PubChem (CID 91451241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).