[(E)-[1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9H-fluoren-3-yl]-1-oxooctan-2-ylidene]amino] acetate

C31H38N2O5 — CID 162463529

About [(E)-[1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9H-fluoren-3-yl]-1-oxooctan-2-ylidene]amino] acetate

[(E)-[1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9H-fluoren-3-yl]-1-oxooctan-2-ylidene]amino] acetate (PubChem CID 162463529) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is [(E)-[1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9H-fluoren-3-yl]-1-oxooctan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9H-fluoren-3-yl]-1-oxooctan-2-ylidene]amino] acetate
• PubChem CID: 162463529
• Molecular Formula: C31H38N2O5
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.28
• IUPAC Name: [(E)-[1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9H-fluoren-3-yl]-1-oxooctan-2-ylidene]amino] acetate
• SMILES: CCCCCC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)-c1cc(C(=O)C(C)(C)N3CCOCC3)ccc1C2
• InChI: InChI=1S/C31H38N2O5/c1-5-6-7-8-9-28(32-38-21(2)34)29(35)24-12-10-22-18-23-11-13-25(20-27(23)26(22)19-24)30(36)31(3,4)33-14-16-37-17-15-33/h10-13,19-20H,5-9,14-18H2,1-4H3/b32-28+
• InChIKey: IOCZQAQQZVXWEA-VEWQFJOQSA-N
• XLogP: 5.62
• TPSA: 85.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9H-fluoren-3-yl]-1-oxooctan-2-ylidene]amino] acetate?

The IUPAC name of [(E)-[1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9H-fluoren-3-yl]-1-oxooctan-2-ylidene]amino] acetate (CID 162463529) is [(E)-[1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9H-fluoren-3-yl]-1-oxooctan-2-ylidene]amino] acetate.

What is the SMILES notation for [(E)-[1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9H-fluoren-3-yl]-1-oxooctan-2-ylidene]amino] acetate?

The canonical SMILES for [(E)-[1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9H-fluoren-3-yl]-1-oxooctan-2-ylidene]amino] acetate is CCCCCC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)-c1cc(C(=O)C(C)(C)N3CCOCC3)ccc1C2.

What is the InChIKey of [(E)-[1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9H-fluoren-3-yl]-1-oxooctan-2-ylidene]amino] acetate?

The InChIKey is IOCZQAQQZVXWEA-VEWQFJOQSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-5-6-7-8-9-28(32-38-21(2)34)29(35)24-12-10-22-18-23-11-13-25(20-27(23)26(22)19-24)30(36)31(3,4)33-14-16-37-17-15-33/h10-13,19-20H,5-9,14-18H2,1-4H3/b32-28+.

What are the key properties of [(E)-[1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9H-fluoren-3-yl]-1-oxooctan-2-ylidene]amino] acetate?

[(E)-[1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9H-fluoren-3-yl]-1-oxooctan-2-ylidene]amino] acetate has a molecular weight of 518.65 g/mol, XLogP of 5.62, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9H-fluoren-3-yl]-1-oxooctan-2-ylidene]amino] acetate is sourced from PubChem (CID 162463529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).