(5S,12R)-N-[3-(5-fluoro-2,4-dinitroanilino)propyl]-5,12-dihydroxyicosa-6,8,10,14-tetraenamide

C29H41FN4O7 — CID 54156801

About (5S,12R)-N-[3-(5-fluoro-2,4-dinitroanilino)propyl]-5,12-dihydroxyicosa-6,8,10,14-tetraenamide

(5S,12R)-N-[3-(5-fluoro-2,4-dinitroanilino)propyl]-5,12-dihydroxyicosa-6,8,10,14-tetraenamide (PubChem CID 54156801) has the molecular formula C29H41FN4O7 and a molecular weight of 576.67 g/mol. Its IUPAC name is (5S,12R)-N-[3-(5-fluoro-2,4-dinitroanilino)propyl]-5,12-dihydroxyicosa-6,8,10,14-tetraenamide.

Molecular Properties

• Compound Name: (5S,12R)-N-[3-(5-fluoro-2,4-dinitroanilino)propyl]-5,12-dihydroxyicosa-6,8,10,14-tetraenamide
• PubChem CID: 54156801
• Molecular Formula: C29H41FN4O7
• Molecular Weight: 576.67 g/mol
• Exact Mass: 576.30
• IUPAC Name: (5S,12R)-N-[3-(5-fluoro-2,4-dinitroanilino)propyl]-5,12-dihydroxyicosa-6,8,10,14-tetraenamide
• SMILES: CCCCCC=CC[C@@H](O)C=CC=CC=C[C@@H](O)CCCC(=O)NCCCNc1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C29H41FN4O7/c1-2-3-4-5-6-9-14-23(35)15-10-7-8-11-16-24(36)17-12-18-29(37)32-20-13-19-31-26-21-25(30)27(33(38)39)22-28(26)34(40)41/h6-11,15-16,21-24,31,35-36H,2-5,12-14,17-20H2,1H3,(H,32,37)/t23-,24-/m1/s1
• InChIKey: OLQQKJDBJMBTGB-DNQXCXABSA-N
• XLogP: 5.65
• TPSA: 167.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.67
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,12R)-N-[3-(5-fluoro-2,4-dinitroanilino)propyl]-5,12-dihydroxyicosa-6,8,10,14-tetraenamide?

The IUPAC name of (5S,12R)-N-[3-(5-fluoro-2,4-dinitroanilino)propyl]-5,12-dihydroxyicosa-6,8,10,14-tetraenamide (CID 54156801) is (5S,12R)-N-[3-(5-fluoro-2,4-dinitroanilino)propyl]-5,12-dihydroxyicosa-6,8,10,14-tetraenamide.

What is the SMILES notation for (5S,12R)-N-[3-(5-fluoro-2,4-dinitroanilino)propyl]-5,12-dihydroxyicosa-6,8,10,14-tetraenamide?

The canonical SMILES for (5S,12R)-N-[3-(5-fluoro-2,4-dinitroanilino)propyl]-5,12-dihydroxyicosa-6,8,10,14-tetraenamide is CCCCCC=CC[C@@H](O)C=CC=CC=C[C@@H](O)CCCC(=O)NCCCNc1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of (5S,12R)-N-[3-(5-fluoro-2,4-dinitroanilino)propyl]-5,12-dihydroxyicosa-6,8,10,14-tetraenamide?

The InChIKey is OLQQKJDBJMBTGB-DNQXCXABSA-N. The full InChI is InChI=1S/C29H41FN4O7/c1-2-3-4-5-6-9-14-23(35)15-10-7-8-11-16-24(36)17-12-18-29(37)32-20-13-19-31-26-21-25(30)27(33(38)39)22-28(26)34(40)41/h6-11,15-16,21-24,31,35-36H,2-5,12-14,17-20H2,1H3,(H,32,37)/t23-,24-/m1/s1.

What are the key properties of (5S,12R)-N-[3-(5-fluoro-2,4-dinitroanilino)propyl]-5,12-dihydroxyicosa-6,8,10,14-tetraenamide?

(5S,12R)-N-[3-(5-fluoro-2,4-dinitroanilino)propyl]-5,12-dihydroxyicosa-6,8,10,14-tetraenamide has a molecular weight of 576.67 g/mol, XLogP of 5.65, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,12R)-N-[3-(5-fluoro-2,4-dinitroanilino)propyl]-5,12-dihydroxyicosa-6,8,10,14-tetraenamide is sourced from PubChem (CID 54156801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).