N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl]benzamide

C35H44N2O4 — CID 23300159

About N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl]benzamide

N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl]benzamide (PubChem CID 23300159) has the molecular formula C35H44N2O4 and a molecular weight of 556.75 g/mol. Its IUPAC name is N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl]benzamide
• PubChem CID: 23300159
• Molecular Formula: C35H44N2O4
• Molecular Weight: 556.75 g/mol
• Exact Mass: 556.33
• IUPAC Name: N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl]benzamide
• SMILES: C=CCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(NC(=O)c3ccccc3)cc2n(CCCCCC)c1=O
• InChI: InChI=1S/C35H44N2O4/c1-6-8-9-13-22-37-31-25-29(36-34(38)28-17-11-10-12-18-28)19-20-30(31)32(33(35(37)39)40-23-7-2)41-24-21-27(5)16-14-15-26(3)4/h7,10-12,15,17-21,25H,2,6,8-9,13-14,16,22-24H2,1,3-5H3,(H,36,38)/b27-21+
• InChIKey: CYHAACQNDITZHF-SZXQPVLSSA-N
• XLogP: 8.47
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.75
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl]benzamide?

The IUPAC name of N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl]benzamide (CID 23300159) is N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl]benzamide.

What is the SMILES notation for N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl]benzamide?

The canonical SMILES for N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl]benzamide is C=CCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(NC(=O)c3ccccc3)cc2n(CCCCCC)c1=O.

What is the InChIKey of N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl]benzamide?

The InChIKey is CYHAACQNDITZHF-SZXQPVLSSA-N. The full InChI is InChI=1S/C35H44N2O4/c1-6-8-9-13-22-37-31-25-29(36-34(38)28-17-11-10-12-18-28)19-20-30(31)32(33(35(37)39)40-23-7-2)41-24-21-27(5)16-14-15-26(3)4/h7,10-12,15,17-21,25H,2,6,8-9,13-14,16,22-24H2,1,3-5H3,(H,36,38)/b27-21+.

What are the key properties of N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl]benzamide?

N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl]benzamide has a molecular weight of 556.75 g/mol, XLogP of 8.47, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxo-3-prop-2-enoxyquinolin-7-yl]benzamide is sourced from PubChem (CID 23300159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).