methyl (E)-2-acetamido-3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]prop-2-enoate;hydrobromide

C30H37BrFN3O6 — CID 67138852

About methyl (E)-2-acetamido-3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]prop-2-enoate;hydrobromide

methyl (E)-2-acetamido-3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]prop-2-enoate;hydrobromide (PubChem CID 67138852) has the molecular formula C30H37BrFN3O6 and a molecular weight of 634.54 g/mol. Its IUPAC name is methyl (E)-2-acetamido-3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]prop-2-enoate;hydrobromide.

Molecular Properties

• Compound Name: methyl (E)-2-acetamido-3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]prop-2-enoate;hydrobromide
• PubChem CID: 67138852
• Molecular Formula: C30H37BrFN3O6
• Molecular Weight: 634.54 g/mol
• Exact Mass: 633.18
• IUPAC Name: methyl (E)-2-acetamido-3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]prop-2-enoate;hydrobromide
• SMILES: Br.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1ccc(/C=C(/NC(C)=O)C(=O)OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C30H36FN3O6.BrH/c1-8-39-24-14-20-15-34(28(32)25(20)26(31)27(24)40-9-2)16-23(36)19-11-10-18(21(12-19)30(4,5)6)13-22(29(37)38-7)33-17(3)35;/h10-14,32H,8-9,15-16H2,1-7H3,(H,33,35);1H/b22-13+,32-28-
• InChIKey: WTPYMFTWVCGMLO-LDQLFLEZSA-N
• XLogP: 5.17
• TPSA: 118.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.54
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 (E)-2-acetamido-3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]prop-2-enoate;hydrobromide?

The IUPAC name of methyl (E)-2-acetamido-3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]prop-2-enoate;hydrobromide (CID 67138852) is methyl (E)-2-acetamido-3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]prop-2-enoate;hydrobromide.

What is the SMILES notation for methyl (E)-2-acetamido-3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]prop-2-enoate;hydrobromide?

The canonical SMILES for methyl (E)-2-acetamido-3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]prop-2-enoate;hydrobromide is Br.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1ccc(/C=C(/NC(C)=O)C(=O)OC)c(C(C)(C)C)c1.

What is the InChIKey of methyl (E)-2-acetamido-3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]prop-2-enoate;hydrobromide?

The InChIKey is WTPYMFTWVCGMLO-LDQLFLEZSA-N. The full InChI is InChI=1S/C30H36FN3O6.BrH/c1-8-39-24-14-20-15-34(28(32)25(20)26(31)27(24)40-9-2)16-23(36)19-11-10-18(21(12-19)30(4,5)6)13-22(29(37)38-7)33-17(3)35;/h10-14,32H,8-9,15-16H2,1-7H3,(H,33,35);1H/b22-13+,32-28-;.

What are the key properties of methyl (E)-2-acetamido-3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]prop-2-enoate;hydrobromide?

methyl (E)-2-acetamido-3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]prop-2-enoate;hydrobromide has a molecular weight of 634.54 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2-acetamido-3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]prop-2-enoate;hydrobromide is sourced from PubChem (CID 67138852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).