4-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenoxy]butanamide

C29H38FN3O6 — CID 67137341

About 4-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenoxy]butanamide

4-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenoxy]butanamide (PubChem CID 67137341) has the molecular formula C29H38FN3O6 and a molecular weight of 543.64 g/mol. Its IUPAC name is 4-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenoxy]butanamide.

Molecular Properties

• Compound Name: 4-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenoxy]butanamide
• PubChem CID: 67137341
• Molecular Formula: C29H38FN3O6
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.27
• IUPAC Name: 4-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenoxy]butanamide
• SMILES: [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(OCCCC(N)=O)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C29H38FN3O6/c1-7-37-22-14-18-15-33(28(32)24(18)25(30)27(22)38-8-2)16-20(34)17-12-19(29(3,4)5)26(36-6)21(13-17)39-11-9-10-23(31)35/h12-14,32H,7-11,15-16H2,1-6H3,(H2,31,35)/b32-28-
• InChIKey: HNZLIEJEHWMGLJ-BLCKFSMSSA-N
• XLogP: 4.60
• TPSA: 124.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenoxy]butanamide?

The IUPAC name of 4-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenoxy]butanamide (CID 67137341) is 4-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenoxy]butanamide.

What is the SMILES notation for 4-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenoxy]butanamide?

The canonical SMILES for 4-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenoxy]butanamide is [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(OCCCC(N)=O)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 4-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenoxy]butanamide?

The InChIKey is HNZLIEJEHWMGLJ-BLCKFSMSSA-N. The full InChI is InChI=1S/C29H38FN3O6/c1-7-37-22-14-18-15-33(28(32)24(18)25(30)27(22)38-8-2)16-20(34)17-12-19(29(3,4)5)26(36-6)21(13-17)39-11-9-10-23(31)35/h12-14,32H,7-11,15-16H2,1-6H3,(H2,31,35)/b32-28-.

What are the key properties of 4-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenoxy]butanamide?

4-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenoxy]butanamide has a molecular weight of 543.64 g/mol, XLogP of 4.60, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenoxy]butanamide is sourced from PubChem (CID 67137341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).