6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide

C26H28N4O8 — CID 146438142

About 6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide

6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide (PubChem CID 146438142) has the molecular formula C26H28N4O8 and a molecular weight of 524.53 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide.

Molecular Properties

• Compound Name: 6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide
• PubChem CID: 146438142
• Molecular Formula: C26H28N4O8
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.19
• IUPAC Name: 6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide
• SMILES: O=C(CCCCCN1C(=O)C=CC1=O)NCC(=O)Nc1cc(CO)ccc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H28N4O8/c31-16-19-7-10-22(38-17-18-5-8-20(9-6-18)30(36)37)21(14-19)28-24(33)15-27-23(32)4-2-1-3-13-29-25(34)11-12-26(29)35/h5-12,14,31H,1-4,13,15-17H2,(H,27,32)(H,28,33)
• InChIKey: RDQRFVZPFRCNCM-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 168.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide?

The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide (CID 146438142) is 6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide.

What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide?

The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide is O=C(CCCCCN1C(=O)C=CC1=O)NCC(=O)Nc1cc(CO)ccc1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide?

The InChIKey is RDQRFVZPFRCNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O8/c31-16-19-7-10-22(38-17-18-5-8-20(9-6-18)30(36)37)21(14-19)28-24(33)15-27-23(32)4-2-1-3-13-29-25(34)11-12-26(29)35/h5-12,14,31H,1-4,13,15-17H2,(H,27,32)(H,28,33).

What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide?

6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide has a molecular weight of 524.53 g/mol, XLogP of 2.21, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 146438142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).