2-(2,5-dimethylphenyl)-1-[7-(4-fluorobenzoyl)-9-hexyl-9H-fluoren-2-yl]-2-methyliminoethanone

C37H36FNO2 — CID 118371839

IUPAC2-(2,5-dimethylphenyl)-1-[7-(4-fluorobenzoyl)-9-hexyl-9H-fluoren-2-yl]-2-methyliminoethanone
SMILESCCCCCCC1c2cc(C(=O)/C(=N/C)c3cc(C)ccc3C)ccc2-c2ccc(C(=O)c3ccc(F)cc3)cc21
InChIInChI=1S/C37H36FNO2/c1-5-6-7-8-9-29-33-21-26(36(40)25-12-16-28(38)17-13-25)14-18-30(33)31-19-15-27(22-34(29)31)37(41)35(39-4)32-20-23(2)10-11-24(32)3/h10-22,29H,5-9H2,1-4H3/b39-35+
InChIKeyJBXWJHAWZQJSPV-IGIMMJHKSA-N
MW545.70 g/mol
LogP9.06
Rot. Bonds10

About 2-(2,5-dimethylphenyl)-1-[7-(4-fluorobenzoyl)-9-hexyl-9H-fluoren-2-yl]-2-methyliminoethanone

2-(2,5-dimethylphenyl)-1-[7-(4-fluorobenzoyl)-9-hexyl-9H-fluoren-2-yl]-2-methyliminoethanone (PubChem CID 118371839) has the molecular formula C37H36FNO2 and a molecular weight of 545.70 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-1-[7-(4-fluorobenzoyl)-9-hexyl-9H-fluoren-2-yl]-2-methyliminoethanone.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-1-[7-(4-fluorobenzoyl)-9-hexyl-9H-fluoren-2-yl]-2-methyliminoethanone
PubChem CID118371839
Molecular FormulaC37H36FNO2
Molecular Weight545.70 g/mol
Exact Mass545.27
IUPAC Name2-(2,5-dimethylphenyl)-1-[7-(4-fluorobenzoyl)-9-hexyl-9H-fluoren-2-yl]-2-methyliminoethanone
SMILESCCCCCCC1c2cc(C(=O)/C(=N/C)c3cc(C)ccc3C)ccc2-c2ccc(C(=O)c3ccc(F)cc3)cc21
InChIInChI=1S/C37H36FNO2/c1-5-6-7-8-9-29-33-21-26(36(40)25-12-16-28(38)17-13-25)14-18-30(33)31-19-15-27(22-34(29)31)37(41)35(39-4)32-20-23(2)10-11-24(32)3/h10-22,29H,5-9H2,1-4H3/b39-35+
InChIKeyJBXWJHAWZQJSPV-IGIMMJHKSA-N
XLogP9.06
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.70
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 2-(2,5-dimethylphenyl)-1-[7-(4-fluorobenzoyl)-9-hexyl-9H-fluoren-2-yl]-2-methyliminoethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-1-[7-(4-fluorobenzoyl)-9-hexyl-9H-fluoren-2-yl]-2-methyliminoethanone?
The IUPAC name of 2-(2,5-dimethylphenyl)-1-[7-(4-fluorobenzoyl)-9-hexyl-9H-fluoren-2-yl]-2-methyliminoethanone (CID 118371839) is 2-(2,5-dimethylphenyl)-1-[7-(4-fluorobenzoyl)-9-hexyl-9H-fluoren-2-yl]-2-methyliminoethanone.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-1-[7-(4-fluorobenzoyl)-9-hexyl-9H-fluoren-2-yl]-2-methyliminoethanone?
The canonical SMILES for 2-(2,5-dimethylphenyl)-1-[7-(4-fluorobenzoyl)-9-hexyl-9H-fluoren-2-yl]-2-methyliminoethanone is CCCCCCC1c2cc(C(=O)/C(=N/C)c3cc(C)ccc3C)ccc2-c2ccc(C(=O)c3ccc(F)cc3)cc21.
What is the InChIKey of 2-(2,5-dimethylphenyl)-1-[7-(4-fluorobenzoyl)-9-hexyl-9H-fluoren-2-yl]-2-methyliminoethanone?
The InChIKey is JBXWJHAWZQJSPV-IGIMMJHKSA-N. The full InChI is InChI=1S/C37H36FNO2/c1-5-6-7-8-9-29-33-21-26(36(40)25-12-16-28(38)17-13-25)14-18-30(33)31-19-15-27(22-34(29)31)37(41)35(39-4)32-20-23(2)10-11-24(32)3/h10-22,29H,5-9H2,1-4H3/b39-35+.
What are the key properties of 2-(2,5-dimethylphenyl)-1-[7-(4-fluorobenzoyl)-9-hexyl-9H-fluoren-2-yl]-2-methyliminoethanone?
2-(2,5-dimethylphenyl)-1-[7-(4-fluorobenzoyl)-9-hexyl-9H-fluoren-2-yl]-2-methyliminoethanone has a molecular weight of 545.70 g/mol, XLogP of 9.06, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-1-[7-(4-fluorobenzoyl)-9-hexyl-9H-fluoren-2-yl]-2-methyliminoethanone is sourced from PubChem (CID 118371839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).