[(E)-[1-[7-[(2E)-2-benzoyloxyiminopropanoyl]-9,9-dimethylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] benzoate

C35H28N2O6 — CID 122485408

About [(E)-[1-[7-[(2E)-2-benzoyloxyiminopropanoyl]-9,9-dimethylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] benzoate

[(E)-[1-[7-[(2E)-2-benzoyloxyiminopropanoyl]-9,9-dimethylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] benzoate (PubChem CID 122485408) has the molecular formula C35H28N2O6 and a molecular weight of 572.62 g/mol. Its IUPAC name is [(E)-[1-[7-[(2E)-2-benzoyloxyiminopropanoyl]-9,9-dimethylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] benzoate.

Molecular Properties

• Compound Name: [(E)-[1-[7-[(2E)-2-benzoyloxyiminopropanoyl]-9,9-dimethylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] benzoate
• PubChem CID: 122485408
• Molecular Formula: C35H28N2O6
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.19
• IUPAC Name: [(E)-[1-[7-[(2E)-2-benzoyloxyiminopropanoyl]-9,9-dimethylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] benzoate
• SMILES: C/C(=N\OC(=O)c1ccccc1)C(=O)c1ccc2c(c1)C(C)(C)c1cc(C(=O)/C(C)=N/OC(=O)c3ccccc3)ccc1-2
• InChI: InChI=1S/C35H28N2O6/c1-21(36-42-33(40)23-11-7-5-8-12-23)31(38)25-15-17-27-28-18-16-26(20-30(28)35(3,4)29(27)19-25)32(39)22(2)37-43-34(41)24-13-9-6-10-14-24/h5-20H,1-4H3/b36-21+,37-22+
• InChIKey: MOTANEYXIDLDRQ-HLVKTBDNSA-N
• XLogP: 6.82
• TPSA: 111.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-benzoyloxyiminopropanoyl]-9,9-dimethylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] benzoate?

The IUPAC name of [(E)-[1-[7-[(2E)-2-benzoyloxyiminopropanoyl]-9,9-dimethylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] benzoate (CID 122485408) is [(E)-[1-[7-[(2E)-2-benzoyloxyiminopropanoyl]-9,9-dimethylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] benzoate.

What is the SMILES notation for [(E)-[1-[7-[(2E)-2-benzoyloxyiminopropanoyl]-9,9-dimethylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] benzoate?

The canonical SMILES for [(E)-[1-[7-[(2E)-2-benzoyloxyiminopropanoyl]-9,9-dimethylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] benzoate is C/C(=N\OC(=O)c1ccccc1)C(=O)c1ccc2c(c1)C(C)(C)c1cc(C(=O)/C(C)=N/OC(=O)c3ccccc3)ccc1-2.

What is the InChIKey of [(E)-[1-[7-[(2E)-2-benzoyloxyiminopropanoyl]-9,9-dimethylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] benzoate?

The InChIKey is MOTANEYXIDLDRQ-HLVKTBDNSA-N. The full InChI is InChI=1S/C35H28N2O6/c1-21(36-42-33(40)23-11-7-5-8-12-23)31(38)25-15-17-27-28-18-16-26(20-30(28)35(3,4)29(27)19-25)32(39)22(2)37-43-34(41)24-13-9-6-10-14-24/h5-20H,1-4H3/b36-21+,37-22+.

What are the key properties of [(E)-[1-[7-[(2E)-2-benzoyloxyiminopropanoyl]-9,9-dimethylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] benzoate?

[(E)-[1-[7-[(2E)-2-benzoyloxyiminopropanoyl]-9,9-dimethylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] benzoate has a molecular weight of 572.62 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-[7-[(2E)-2-benzoyloxyiminopropanoyl]-9,9-dimethylfluoren-2-yl]-1-oxopropan-2-ylidene]amino] benzoate is sourced from PubChem (CID 122485408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).