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

C32H42FN3O7 — CID 67137562

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

2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]acetic acid (PubChem CID 67137562) has the molecular formula C32H42FN3O7 and a molecular weight of 599.70 g/mol. Its IUPAC name is 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]acetic acid
• PubChem CID: 67137562
• Molecular Formula: C32H42FN3O7
• Molecular Weight: 599.70 g/mol
• Exact Mass: 599.30
• IUPAC Name: 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]acetic acid
• SMILES: [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(N2CCC(OCC)C2)c(OCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C32H42FN3O7/c1-7-40-21-10-11-35(16-21)23-13-19(12-22(32(4,5)6)29(23)43-18-26(38)39)24(37)17-36-15-20-14-25(41-8-2)30(42-9-3)28(33)27(20)31(36)34/h12-14,21,34H,7-11,15-18H2,1-6H3,(H,38,39)/b34-31-
• InChIKey: IKROPBDDUVZWBL-NMSHJFGGSA-N
• XLogP: 5.02
• TPSA: 121.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.70
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]acetic acid?

The IUPAC name of 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]acetic acid (CID 67137562) is 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]acetic acid.

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

The canonical SMILES for 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]acetic acid is [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(N2CCC(OCC)C2)c(OCC(=O)O)c(C(C)(C)C)c1.

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

The InChIKey is IKROPBDDUVZWBL-NMSHJFGGSA-N. The full InChI is InChI=1S/C32H42FN3O7/c1-7-40-21-10-11-35(16-21)23-13-19(12-22(32(4,5)6)29(23)43-18-26(38)39)24(37)17-36-15-20-14-25(41-8-2)30(42-9-3)28(33)27(20)31(36)34/h12-14,21,34H,7-11,15-18H2,1-6H3,(H,38,39)/b34-31-.

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

2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]acetic acid has a molecular weight of 599.70 g/mol, XLogP of 5.02, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]acetic acid is sourced from PubChem (CID 67137562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).