ethyl 2-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]acetate

C28H35N3O6 — CID 90974358

About ethyl 2-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]acetate

ethyl 2-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]acetate (PubChem CID 90974358) has the molecular formula C28H35N3O6 and a molecular weight of 509.60 g/mol. Its IUPAC name is ethyl 2-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]acetate
• PubChem CID: 90974358
• Molecular Formula: C28H35N3O6
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.25
• IUPAC Name: ethyl 2-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]acetate
• SMILES: [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(CC(=O)OCC)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C28H35N3O6/c1-7-36-23-11-18-14-31(26(29)19(18)13-20(23)27(35)30-6)15-22(32)16-9-17(12-24(33)37-8-2)25(34)21(10-16)28(3,4)5/h9-11,13,29,34H,7-8,12,14-15H2,1-6H3,(H,30,35)/b29-26-
• InChIKey: IBGVYHUBHAPLBE-WCTVFOPTSA-N
• XLogP: 3.58
• TPSA: 129.02 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	509.60
LogP ≤ 5	3.58
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 ethyl 2-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]acetate?

The IUPAC name of ethyl 2-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]acetate (CID 90974358) is ethyl 2-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]acetate.

What is the SMILES notation for ethyl 2-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]acetate?

The canonical SMILES for ethyl 2-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]acetate is [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(CC(=O)OCC)c(O)c(C(C)(C)C)c1.

What is the InChIKey of ethyl 2-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]acetate?

The InChIKey is IBGVYHUBHAPLBE-WCTVFOPTSA-N. The full InChI is InChI=1S/C28H35N3O6/c1-7-36-23-11-18-14-31(26(29)19(18)13-20(23)27(35)30-6)15-22(32)16-9-17(12-24(33)37-8-2)25(34)21(10-16)28(3,4)5/h9-11,13,29,34H,7-8,12,14-15H2,1-6H3,(H,30,35)/b29-26-.

What are the key properties of ethyl 2-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]acetate?

ethyl 2-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]acetate has a molecular weight of 509.60 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]acetate is sourced from PubChem (CID 90974358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).