methyl 3-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]prop-2-enoate

C28H33N3O6 — CID 67138457

About methyl 3-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]prop-2-enoate

methyl 3-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]prop-2-enoate (PubChem CID 67138457) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is methyl 3-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]prop-2-enoate.

Molecular Properties

• Compound Name: methyl 3-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]prop-2-enoate
• PubChem CID: 67138457
• Molecular Formula: C28H33N3O6
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.24
• IUPAC Name: methyl 3-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]prop-2-enoate
• SMILES: [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc(OC=CC(=O)OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C28H33N3O6/c1-7-36-24-13-18-15-31(26(29)19(18)14-20(24)27(34)30-5)16-22(32)17-8-9-23(21(12-17)28(2,3)4)37-11-10-25(33)35-6/h8-14,29H,7,15-16H2,1-6H3,(H,30,34)/b11-10?,29-26-
• InChIKey: ITZQRUQCMYKMIU-FTPMKXASSA-N
• XLogP: 3.83
• TPSA: 118.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]prop-2-enoate?

The IUPAC name of methyl 3-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]prop-2-enoate (CID 67138457) is methyl 3-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]prop-2-enoate.

What is the SMILES notation for methyl 3-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]prop-2-enoate?

The canonical SMILES for methyl 3-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]prop-2-enoate is [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc(OC=CC(=O)OC)c(C(C)(C)C)c1.

What is the InChIKey of methyl 3-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]prop-2-enoate?

The InChIKey is ITZQRUQCMYKMIU-FTPMKXASSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-7-36-24-13-18-15-31(26(29)19(18)14-20(24)27(34)30-5)16-22(32)17-8-9-23(21(12-17)28(2,3)4)37-11-10-25(33)35-6/h8-14,29H,7,15-16H2,1-6H3,(H,30,34)/b11-10?,29-26-.

What are the key properties of methyl 3-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]prop-2-enoate?

methyl 3-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]prop-2-enoate has a molecular weight of 507.59 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]prop-2-enoate is sourced from PubChem (CID 67138457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).