2-[4-[4-[[4-(4-ethylphenyl)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine

C36H29F5N2O — CID 58383330

About 2-[4-[4-[[4-(4-ethylphenyl)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine

2-[4-[4-[[4-(4-ethylphenyl)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine (PubChem CID 58383330) has the molecular formula C36H29F5N2O and a molecular weight of 600.63 g/mol. Its IUPAC name is 2-[4-[4-[[4-(4-ethylphenyl)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine.

Molecular Properties

• Compound Name: 2-[4-[4-[[4-(4-ethylphenyl)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine
• PubChem CID: 58383330
• Molecular Formula: C36H29F5N2O
• Molecular Weight: 600.63 g/mol
• Exact Mass: 600.22
• IUPAC Name: 2-[4-[4-[[4-(4-ethylphenyl)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine
• SMILES: C/C=C/CCc1cnc(-c2ccc(-c3ccc(C(F)(F)Oc4ccc(-c5ccc(CC)cc5)c(F)c4)c(F)c3)c(F)c2)nc1
• InChI: InChI=1S/C36H29F5N2O/c1-3-5-6-7-24-21-42-35(43-22-24)27-12-15-30(32(37)19-27)26-13-17-31(34(39)18-26)36(40,41)44-28-14-16-29(33(38)20-28)25-10-8-23(4-2)9-11-25/h3,5,8-22H,4,6-7H2,1-2H3/b5-3+
• InChIKey: NTAORERTABNNEX-HWKANZROSA-N
• XLogP: 10.09
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.63
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-(4-ethylphenyl)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine?

The IUPAC name of 2-[4-[4-[[4-(4-ethylphenyl)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine (CID 58383330) is 2-[4-[4-[[4-(4-ethylphenyl)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine.

What is the SMILES notation for 2-[4-[4-[[4-(4-ethylphenyl)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine?

The canonical SMILES for 2-[4-[4-[[4-(4-ethylphenyl)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine is C/C=C/CCc1cnc(-c2ccc(-c3ccc(C(F)(F)Oc4ccc(-c5ccc(CC)cc5)c(F)c4)c(F)c3)c(F)c2)nc1.

What is the InChIKey of 2-[4-[4-[[4-(4-ethylphenyl)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine?

The InChIKey is NTAORERTABNNEX-HWKANZROSA-N. The full InChI is InChI=1S/C36H29F5N2O/c1-3-5-6-7-24-21-42-35(43-22-24)27-12-15-30(32(37)19-27)26-13-17-31(34(39)18-26)36(40,41)44-28-14-16-29(33(38)20-28)25-10-8-23(4-2)9-11-25/h3,5,8-22H,4,6-7H2,1-2H3/b5-3+.

What are the key properties of 2-[4-[4-[[4-(4-ethylphenyl)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine?

2-[4-[4-[[4-(4-ethylphenyl)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine has a molecular weight of 600.63 g/mol, XLogP of 10.09, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[4-(4-ethylphenyl)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine is sourced from PubChem (CID 58383330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).