4-[6-(2-bromoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate

C41H31BrF3N3O3 — CID 174494141

About 4-[6-(2-bromoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate

4-[6-(2-bromoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate (PubChem CID 174494141) has the molecular formula C41H31BrF3N3O3 and a molecular weight of 750.62 g/mol. Its IUPAC name is 4-[6-(2-bromoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 4-[6-(2-bromoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate
• PubChem CID: 174494141
• Molecular Formula: C41H31BrF3N3O3
• Molecular Weight: 750.62 g/mol
• Exact Mass: 749.15
• IUPAC Name: 4-[6-(2-bromoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cncnc1.N#Cc1ccc(C2CC(=O)C(c3cccc(C(F)(F)F)c3)c3ccc4c(cc(CCBr)c5ccccc54)c32)cc1
• InChI: InChI=1S/C34H23BrF3NO.C7H8N2O2/c35-15-14-22-17-30-27(26-7-2-1-6-25(22)26)12-13-28-32(23-4-3-5-24(16-23)34(36,37)38)31(40)18-29(33(28)30)21-10-8-20(19-39)9-11-21;1-2-11-7(10)6-3-8-5-9-4-6/h1-13,16-17,29,32H,14-15,18H2;3-5H,2H2,1H3
• InChIKey: WEWLPYFMSPELCY-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 92.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.62
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-bromoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate?

The IUPAC name of 4-[6-(2-bromoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate (CID 174494141) is 4-[6-(2-bromoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate.

What is the SMILES notation for 4-[6-(2-bromoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate?

The canonical SMILES for 4-[6-(2-bromoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate is CCOC(=O)c1cncnc1.N#Cc1ccc(C2CC(=O)C(c3cccc(C(F)(F)F)c3)c3ccc4c(cc(CCBr)c5ccccc54)c32)cc1.

What is the InChIKey of 4-[6-(2-bromoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate?

The InChIKey is WEWLPYFMSPELCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23BrF3NO.C7H8N2O2/c35-15-14-22-17-30-27(26-7-2-1-6-25(22)26)12-13-28-32(23-4-3-5-24(16-23)34(36,37)38)31(40)18-29(33(28)30)21-10-8-20(19-39)9-11-21;1-2-11-7(10)6-3-8-5-9-4-6/h1-13,16-17,29,32H,14-15,18H2;3-5H,2H2,1H3.

What are the key properties of 4-[6-(2-bromoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate?

4-[6-(2-bromoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate has a molecular weight of 750.62 g/mol, XLogP of 9.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(2-bromoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate is sourced from PubChem (CID 174494141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).