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

C30H41N3O5 — CID 87843901

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

2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4,6-diethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide (PubChem CID 87843901) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4,6-diethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4,6-diethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
• PubChem CID: 87843901
• Molecular Formula: C30H41N3O5
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.30
• IUPAC Name: 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4,6-diethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
• SMILES: [H]/N=C1/c2c(cc(OCC)c(C(=O)NC)c2OCC)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C30H41N3O5/c1-10-37-22-14-18-15-33(27(31)23(18)26(38-11-2)24(22)28(36)32-9)16-21(34)17-12-19(29(3,4)5)25(35)20(13-17)30(6,7)8/h12-14,31,35H,10-11,15-16H2,1-9H3,(H,32,36)/b31-27-
• InChIKey: XIYPEMHYLMWLRZ-QVTSOHHYSA-N
• XLogP: 5.17
• TPSA: 111.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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]-4,6-diethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?

The IUPAC name of 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4,6-diethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide (CID 87843901) is 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4,6-diethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide.

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

The canonical SMILES for 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4,6-diethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide is [H]/N=C1/c2c(cc(OCC)c(C(=O)NC)c2OCC)CN1CC(=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]-4,6-diethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?

The InChIKey is XIYPEMHYLMWLRZ-QVTSOHHYSA-N. The full InChI is InChI=1S/C30H41N3O5/c1-10-37-22-14-18-15-33(27(31)23(18)26(38-11-2)24(22)28(36)32-9)16-21(34)17-12-19(29(3,4)5)25(35)20(13-17)30(6,7)8/h12-14,31,35H,10-11,15-16H2,1-9H3,(H,32,36)/b31-27-.

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

2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4,6-diethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide has a molecular weight of 523.67 g/mol, XLogP of 5.17, 8 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]-4,6-diethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide is sourced from PubChem (CID 87843901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).