[(E)-[1-[7-[(2E)-2-acetyloxyiminobutanoyl]-9,9-bis(2-methoxyethyl)fluoren-2-yl]-1-oxobutan-2-ylidene]amino] acetate

C31H36N2O8 — CID 139554670

About [(E)-[1-[7-[(2E)-2-acetyloxyiminobutanoyl]-9,9-bis(2-methoxyethyl)fluoren-2-yl]-1-oxobutan-2-ylidene]amino] acetate

[(E)-[1-[7-[(2E)-2-acetyloxyiminobutanoyl]-9,9-bis(2-methoxyethyl)fluoren-2-yl]-1-oxobutan-2-ylidene]amino] acetate (PubChem CID 139554670) has the molecular formula C31H36N2O8 and a molecular weight of 564.64 g/mol. Its IUPAC name is [(E)-[1-[7-[(2E)-2-acetyloxyiminobutanoyl]-9,9-bis(2-methoxyethyl)fluoren-2-yl]-1-oxobutan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[1-[7-[(2E)-2-acetyloxyiminobutanoyl]-9,9-bis(2-methoxyethyl)fluoren-2-yl]-1-oxobutan-2-ylidene]amino] acetate
• PubChem CID: 139554670
• Molecular Formula: C31H36N2O8
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.25
• IUPAC Name: [(E)-[1-[7-[(2E)-2-acetyloxyiminobutanoyl]-9,9-bis(2-methoxyethyl)fluoren-2-yl]-1-oxobutan-2-ylidene]amino] acetate
• SMILES: CC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)C(CCOC)(CCOC)c1cc(C(=O)/C(CC)=N/OC(C)=O)ccc1-2
• InChI: InChI=1S/C31H36N2O8/c1-7-27(32-40-19(3)34)29(36)21-9-11-23-24-12-10-22(30(37)28(8-2)33-41-20(4)35)18-26(24)31(13-15-38-5,14-16-39-6)25(23)17-21/h9-12,17-18H,7-8,13-16H2,1-6H3/b32-27+,33-28+
• InChIKey: NGGYCPRBHNUJQA-MOEPYEHSSA-N
• XLogP: 5.05
• TPSA: 129.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', '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-[7-[(2E)-2-acetyloxyiminobutanoyl]-9,9-bis(2-methoxyethyl)fluoren-2-yl]-1-oxobutan-2-ylidene]amino] acetate?

The IUPAC name of [(E)-[1-[7-[(2E)-2-acetyloxyiminobutanoyl]-9,9-bis(2-methoxyethyl)fluoren-2-yl]-1-oxobutan-2-ylidene]amino] acetate (CID 139554670) is [(E)-[1-[7-[(2E)-2-acetyloxyiminobutanoyl]-9,9-bis(2-methoxyethyl)fluoren-2-yl]-1-oxobutan-2-ylidene]amino] acetate.

What is the SMILES notation for [(E)-[1-[7-[(2E)-2-acetyloxyiminobutanoyl]-9,9-bis(2-methoxyethyl)fluoren-2-yl]-1-oxobutan-2-ylidene]amino] acetate?

The canonical SMILES for [(E)-[1-[7-[(2E)-2-acetyloxyiminobutanoyl]-9,9-bis(2-methoxyethyl)fluoren-2-yl]-1-oxobutan-2-ylidene]amino] acetate is CC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)C(CCOC)(CCOC)c1cc(C(=O)/C(CC)=N/OC(C)=O)ccc1-2.

What is the InChIKey of [(E)-[1-[7-[(2E)-2-acetyloxyiminobutanoyl]-9,9-bis(2-methoxyethyl)fluoren-2-yl]-1-oxobutan-2-ylidene]amino] acetate?

The InChIKey is NGGYCPRBHNUJQA-MOEPYEHSSA-N. The full InChI is InChI=1S/C31H36N2O8/c1-7-27(32-40-19(3)34)29(36)21-9-11-23-24-12-10-22(30(37)28(8-2)33-41-20(4)35)18-26(24)31(13-15-38-5,14-16-39-6)25(23)17-21/h9-12,17-18H,7-8,13-16H2,1-6H3/b32-27+,33-28+.

What are the key properties of [(E)-[1-[7-[(2E)-2-acetyloxyiminobutanoyl]-9,9-bis(2-methoxyethyl)fluoren-2-yl]-1-oxobutan-2-ylidene]amino] acetate?

[(E)-[1-[7-[(2E)-2-acetyloxyiminobutanoyl]-9,9-bis(2-methoxyethyl)fluoren-2-yl]-1-oxobutan-2-ylidene]amino] acetate has a molecular weight of 564.64 g/mol, XLogP of 5.05, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-[7-[(2E)-2-acetyloxyiminobutanoyl]-9,9-bis(2-methoxyethyl)fluoren-2-yl]-1-oxobutan-2-ylidene]amino] acetate is sourced from PubChem (CID 139554670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).