[(E)-[1-[9,9-bis(2-bromoethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate

C29H27Br2NO3 — CID 134453812

About [(E)-[1-[9,9-bis(2-bromoethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate

[(E)-[1-[9,9-bis(2-bromoethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate (PubChem CID 134453812) has the molecular formula C29H27Br2NO3 and a molecular weight of 597.35 g/mol. Its IUPAC name is [(E)-[1-[9,9-bis(2-bromoethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[1-[9,9-bis(2-bromoethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate
• PubChem CID: 134453812
• Molecular Formula: C29H27Br2NO3
• Molecular Weight: 597.35 g/mol
• Exact Mass: 595.04
• IUPAC Name: [(E)-[1-[9,9-bis(2-bromoethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate
• SMILES: CC(=O)O/N=C(\Cc1cccc(C)c1)C(=O)c1ccc2c(c1)C(CCBr)(CCBr)c1ccccc1-2
• InChI: InChI=1S/C29H27Br2NO3/c1-19-6-5-7-21(16-19)17-27(32-35-20(2)33)28(34)22-10-11-24-23-8-3-4-9-25(23)29(12-14-30,13-15-31)26(24)18-22/h3-11,16,18H,12-15,17H2,1-2H3/b32-27+
• InChIKey: YFPZTMGOJHFZOA-QVAGMWBUSA-N
• XLogP: 7.18
• TPSA: 55.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.35
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[9,9-bis(2-bromoethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate?

The IUPAC name of [(E)-[1-[9,9-bis(2-bromoethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate (CID 134453812) is [(E)-[1-[9,9-bis(2-bromoethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate.

What is the SMILES notation for [(E)-[1-[9,9-bis(2-bromoethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate?

The canonical SMILES for [(E)-[1-[9,9-bis(2-bromoethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate is CC(=O)O/N=C(\Cc1cccc(C)c1)C(=O)c1ccc2c(c1)C(CCBr)(CCBr)c1ccccc1-2.

What is the InChIKey of [(E)-[1-[9,9-bis(2-bromoethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate?

The InChIKey is YFPZTMGOJHFZOA-QVAGMWBUSA-N. The full InChI is InChI=1S/C29H27Br2NO3/c1-19-6-5-7-21(16-19)17-27(32-35-20(2)33)28(34)22-10-11-24-23-8-3-4-9-25(23)29(12-14-30,13-15-31)26(24)18-22/h3-11,16,18H,12-15,17H2,1-2H3/b32-27+.

What are the key properties of [(E)-[1-[9,9-bis(2-bromoethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate?

[(E)-[1-[9,9-bis(2-bromoethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate has a molecular weight of 597.35 g/mol, XLogP of 7.18, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-[9,9-bis(2-bromoethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate is sourced from PubChem (CID 134453812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).