2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-(3-methoxypropyl)-1H-isoindole-5-carboxamide

C31H43N3O5 — CID 91497059

About 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-(3-methoxypropyl)-1H-isoindole-5-carboxamide

2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-(3-methoxypropyl)-1H-isoindole-5-carboxamide (PubChem CID 91497059) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-(3-methoxypropyl)-1H-isoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-(3-methoxypropyl)-1H-isoindole-5-carboxamide
• PubChem CID: 91497059
• Molecular Formula: C31H43N3O5
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.32
• IUPAC Name: 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-(3-methoxypropyl)-1H-isoindole-5-carboxamide
• SMILES: [H]/N=C1/c2cc(C(=O)NCCCOC)c(OCC)cc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C31H43N3O5/c1-9-39-26-15-20-17-34(28(32)21(20)16-22(26)29(37)33-11-10-12-38-8)18-25(35)19-13-23(30(2,3)4)27(36)24(14-19)31(5,6)7/h13-16,32,36H,9-12,17-18H2,1-8H3,(H,33,37)/b32-28-
• InChIKey: LAHAHDUMKPQPFD-BLCKFSMSSA-N
• XLogP: 5.18
• TPSA: 111.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-(3-methoxypropyl)-1H-isoindole-5-carboxamide?

The IUPAC name of 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-(3-methoxypropyl)-1H-isoindole-5-carboxamide (CID 91497059) is 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-(3-methoxypropyl)-1H-isoindole-5-carboxamide.

What is the SMILES notation for 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-(3-methoxypropyl)-1H-isoindole-5-carboxamide?

The canonical SMILES for 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-(3-methoxypropyl)-1H-isoindole-5-carboxamide is [H]/N=C1/c2cc(C(=O)NCCCOC)c(OCC)cc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-(3-methoxypropyl)-1H-isoindole-5-carboxamide?

The InChIKey is LAHAHDUMKPQPFD-BLCKFSMSSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-9-39-26-15-20-17-34(28(32)21(20)16-22(26)29(37)33-11-10-12-38-8)18-25(35)19-13-23(30(2,3)4)27(36)24(14-19)31(5,6)7/h13-16,32,36H,9-12,17-18H2,1-8H3,(H,33,37)/b32-28-.

What are the key properties of 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-(3-methoxypropyl)-1H-isoindole-5-carboxamide?

2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-(3-methoxypropyl)-1H-isoindole-5-carboxamide has a molecular weight of 537.70 g/mol, XLogP of 5.18, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-(3-methoxypropyl)-1H-isoindole-5-carboxamide is sourced from PubChem (CID 91497059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).