3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide

C27H34BrFN2O5 — CID 67136889

About 3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide

3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide (PubChem CID 67136889) has the molecular formula C27H34BrFN2O5 and a molecular weight of 565.48 g/mol. Its IUPAC name is 3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide.

Molecular Properties

• Compound Name: 3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide
• PubChem CID: 67136889
• Molecular Formula: C27H34BrFN2O5
• Molecular Weight: 565.48 g/mol
• Exact Mass: 564.16
• IUPAC Name: 3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide
• SMILES: Br.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1ccc(CCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C27H33FN2O5.BrH/c1-6-34-21-13-18-14-30(26(29)23(18)24(28)25(21)35-7-2)15-20(31)17-9-8-16(10-11-22(32)33)19(12-17)27(3,4)5;/h8-9,12-13,29H,6-7,10-11,14-15H2,1-5H3,(H,32,33);1H/b29-26-
• InChIKey: FEASLCMDGLVWFL-DJUUNRNFSA-N
• XLogP: 5.54
• TPSA: 99.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.48
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide (CID 67136889) is 3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide.

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

The canonical SMILES for 3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide is Br.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1ccc(CCC(=O)O)c(C(C)(C)C)c1.

What is the InChIKey of 3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide?

The InChIKey is FEASLCMDGLVWFL-DJUUNRNFSA-N. The full InChI is InChI=1S/C27H33FN2O5.BrH/c1-6-34-21-13-18-14-30(26(29)23(18)24(28)25(21)35-7-2)15-20(31)17-9-8-16(10-11-22(32)33)19(12-17)27(3,4)5;/h8-9,12-13,29H,6-7,10-11,14-15H2,1-5H3,(H,32,33);1H/b29-26-;.

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

3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide has a molecular weight of 565.48 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide is sourced from PubChem (CID 67136889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).