[(E)-[(4Z)-4-benzoyloxyimino-4-(9,9-diethylfluoren-2-yl)-3-methylbutan-2-ylidene]amino] benzoate

C36H34N2O4 — CID 122485360

About [(E)-[(4Z)-4-benzoyloxyimino-4-(9,9-diethylfluoren-2-yl)-3-methylbutan-2-ylidene]amino] benzoate

[(E)-[(4Z)-4-benzoyloxyimino-4-(9,9-diethylfluoren-2-yl)-3-methylbutan-2-ylidene]amino] benzoate (PubChem CID 122485360) has the molecular formula C36H34N2O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is [(E)-[(4Z)-4-benzoyloxyimino-4-(9,9-diethylfluoren-2-yl)-3-methylbutan-2-ylidene]amino] benzoate.

Molecular Properties

• Compound Name: [(E)-[(4Z)-4-benzoyloxyimino-4-(9,9-diethylfluoren-2-yl)-3-methylbutan-2-ylidene]amino] benzoate
• PubChem CID: 122485360
• Molecular Formula: C36H34N2O4
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.25
• IUPAC Name: [(E)-[(4Z)-4-benzoyloxyimino-4-(9,9-diethylfluoren-2-yl)-3-methylbutan-2-ylidene]amino] benzoate
• SMILES: CCC1(CC)c2ccccc2-c2ccc(/C(=N\OC(=O)c3ccccc3)C(C)/C(C)=N/OC(=O)c3ccccc3)cc21
• InChI: InChI=1S/C36H34N2O4/c1-5-36(6-2)31-20-14-13-19-29(31)30-22-21-28(23-32(30)36)33(38-42-35(40)27-17-11-8-12-18-27)24(3)25(4)37-41-34(39)26-15-9-7-10-16-26/h7-24H,5-6H2,1-4H3/b37-25+,38-33-
• InChIKey: UMWITJBZMLGEHN-FVIWEOBPSA-N
• XLogP: 8.20
• TPSA: 77.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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)-[(4Z)-4-benzoyloxyimino-4-(9,9-diethylfluoren-2-yl)-3-methylbutan-2-ylidene]amino] benzoate?

The IUPAC name of [(E)-[(4Z)-4-benzoyloxyimino-4-(9,9-diethylfluoren-2-yl)-3-methylbutan-2-ylidene]amino] benzoate (CID 122485360) is [(E)-[(4Z)-4-benzoyloxyimino-4-(9,9-diethylfluoren-2-yl)-3-methylbutan-2-ylidene]amino] benzoate.

What is the SMILES notation for [(E)-[(4Z)-4-benzoyloxyimino-4-(9,9-diethylfluoren-2-yl)-3-methylbutan-2-ylidene]amino] benzoate?

The canonical SMILES for [(E)-[(4Z)-4-benzoyloxyimino-4-(9,9-diethylfluoren-2-yl)-3-methylbutan-2-ylidene]amino] benzoate is CCC1(CC)c2ccccc2-c2ccc(/C(=N\OC(=O)c3ccccc3)C(C)/C(C)=N/OC(=O)c3ccccc3)cc21.

What is the InChIKey of [(E)-[(4Z)-4-benzoyloxyimino-4-(9,9-diethylfluoren-2-yl)-3-methylbutan-2-ylidene]amino] benzoate?

The InChIKey is UMWITJBZMLGEHN-FVIWEOBPSA-N. The full InChI is InChI=1S/C36H34N2O4/c1-5-36(6-2)31-20-14-13-19-29(31)30-22-21-28(23-32(30)36)33(38-42-35(40)27-17-11-8-12-18-27)24(3)25(4)37-41-34(39)26-15-9-7-10-16-26/h7-24H,5-6H2,1-4H3/b37-25+,38-33-.

What are the key properties of [(E)-[(4Z)-4-benzoyloxyimino-4-(9,9-diethylfluoren-2-yl)-3-methylbutan-2-ylidene]amino] benzoate?

[(E)-[(4Z)-4-benzoyloxyimino-4-(9,9-diethylfluoren-2-yl)-3-methylbutan-2-ylidene]amino] benzoate has a molecular weight of 558.68 g/mol, XLogP of 8.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[(4Z)-4-benzoyloxyimino-4-(9,9-diethylfluoren-2-yl)-3-methylbutan-2-ylidene]amino] benzoate is sourced from PubChem (CID 122485360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).