2-[2-tert-butyl-4-[2-[6-ethoxy-7-fluoro-3-imino-5-(methoxycarbonylamino)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid

C26H30FN3O7 — CID 67136798

About 2-[2-tert-butyl-4-[2-[6-ethoxy-7-fluoro-3-imino-5-(methoxycarbonylamino)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid

2-[2-tert-butyl-4-[2-[6-ethoxy-7-fluoro-3-imino-5-(methoxycarbonylamino)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid (PubChem CID 67136798) has the molecular formula C26H30FN3O7 and a molecular weight of 515.54 g/mol. Its IUPAC name is 2-[2-tert-butyl-4-[2-[6-ethoxy-7-fluoro-3-imino-5-(methoxycarbonylamino)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-tert-butyl-4-[2-[6-ethoxy-7-fluoro-3-imino-5-(methoxycarbonylamino)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid
• PubChem CID: 67136798
• Molecular Formula: C26H30FN3O7
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.21
• IUPAC Name: 2-[2-tert-butyl-4-[2-[6-ethoxy-7-fluoro-3-imino-5-(methoxycarbonylamino)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid
• SMILES: [H]/N=C1/c2cc(NC(=O)OC)c(OCC)c(F)c2CN1CC(=O)c1ccc(OCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C26H30FN3O7/c1-6-36-23-18(29-25(34)35-5)10-15-16(22(23)27)11-30(24(15)28)12-19(31)14-7-8-20(37-13-21(32)33)17(9-14)26(2,3)4/h7-10,28H,6,11-13H2,1-5H3,(H,29,34)(H,32,33)/b28-24-
• InChIKey: VHOIGSLLZRHAFF-COOPMVRXSA-N
• XLogP: 4.19
• TPSA: 138.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[6-ethoxy-7-fluoro-3-imino-5-(methoxycarbonylamino)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-tert-butyl-4-[2-[6-ethoxy-7-fluoro-3-imino-5-(methoxycarbonylamino)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid (CID 67136798) is 2-[2-tert-butyl-4-[2-[6-ethoxy-7-fluoro-3-imino-5-(methoxycarbonylamino)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-tert-butyl-4-[2-[6-ethoxy-7-fluoro-3-imino-5-(methoxycarbonylamino)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-tert-butyl-4-[2-[6-ethoxy-7-fluoro-3-imino-5-(methoxycarbonylamino)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid is [H]/N=C1/c2cc(NC(=O)OC)c(OCC)c(F)c2CN1CC(=O)c1ccc(OCC(=O)O)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2-tert-butyl-4-[2-[6-ethoxy-7-fluoro-3-imino-5-(methoxycarbonylamino)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid?

The InChIKey is VHOIGSLLZRHAFF-COOPMVRXSA-N. The full InChI is InChI=1S/C26H30FN3O7/c1-6-36-23-18(29-25(34)35-5)10-15-16(22(23)27)11-30(24(15)28)12-19(31)14-7-8-20(37-13-21(32)33)17(9-14)26(2,3)4/h7-10,28H,6,11-13H2,1-5H3,(H,29,34)(H,32,33)/b28-24-.

What are the key properties of 2-[2-tert-butyl-4-[2-[6-ethoxy-7-fluoro-3-imino-5-(methoxycarbonylamino)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid?

2-[2-tert-butyl-4-[2-[6-ethoxy-7-fluoro-3-imino-5-(methoxycarbonylamino)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid has a molecular weight of 515.54 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-tert-butyl-4-[2-[6-ethoxy-7-fluoro-3-imino-5-(methoxycarbonylamino)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid is sourced from PubChem (CID 67136798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).