2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]-3-phenylpropanoic acid

C31H33FN2O6 — CID 67139980

About 2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]-3-phenylpropanoic acid

2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]-3-phenylpropanoic acid (PubChem CID 67139980) has the molecular formula C31H33FN2O6 and a molecular weight of 548.61 g/mol. Its IUPAC name is 2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]-3-phenylpropanoic acid
• PubChem CID: 67139980
• Molecular Formula: C31H33FN2O6
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.23
• IUPAC Name: 2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]-3-phenylpropanoic acid
• SMILES: [H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1ccc(OC(Cc2ccccc2)C(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C31H33FN2O6/c1-31(2,3)21-14-19(11-12-23(21)40-25(30(36)37)13-18-9-7-6-8-10-18)22(35)17-34-16-20-15-24(38-4)28(39-5)27(32)26(20)29(34)33/h6-12,14-15,25,33H,13,16-17H2,1-5H3,(H,36,37)/b33-29-
• InChIKey: GBSMMLGXQYDCGD-IYOYZZHUSA-N
• XLogP: 5.24
• TPSA: 109.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]-3-phenylpropanoic acid?

The IUPAC name of 2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]-3-phenylpropanoic acid (CID 67139980) is 2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]-3-phenylpropanoic acid?

The canonical SMILES for 2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]-3-phenylpropanoic acid is [H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1ccc(OC(Cc2ccccc2)C(=O)O)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]-3-phenylpropanoic acid?

The InChIKey is GBSMMLGXQYDCGD-IYOYZZHUSA-N. The full InChI is InChI=1S/C31H33FN2O6/c1-31(2,3)21-14-19(11-12-23(21)40-25(30(36)37)13-18-9-7-6-8-10-18)22(35)17-34-16-20-15-24(38-4)28(39-5)27(32)26(20)29(34)33/h6-12,14-15,25,33H,13,16-17H2,1-5H3,(H,36,37)/b33-29-.

What are the key properties of 2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]-3-phenylpropanoic acid?

2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]-3-phenylpropanoic acid has a molecular weight of 548.61 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 67139980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).