2-[4-[4-[4-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine

C36H29F7N2O2 — CID 58383545

About 2-[4-[4-[4-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine

2-[4-[4-[4-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine (PubChem CID 58383545) has the molecular formula C36H29F7N2O2 and a molecular weight of 654.63 g/mol. Its IUPAC name is 2-[4-[4-[4-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine
• PubChem CID: 58383545
• Molecular Formula: C36H29F7N2O2
• Molecular Weight: 654.63 g/mol
• Exact Mass: 654.21
• IUPAC Name: 2-[4-[4-[4-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine
• SMILES: CCCCCc1cnc(-c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(OCC)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1
• InChI: InChI=1S/C36H29F7N2O2/c1-3-5-6-7-21-19-44-35(45-20-21)23-9-12-26(29(38)15-23)22-8-11-27(28(37)14-22)24-16-31(40)34(32(41)17-24)36(42,43)47-25-10-13-33(46-4-2)30(39)18-25/h8-20H,3-7H2,1-2H3
• InChIKey: QYLYQVZIIAONMF-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.63
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine?

The IUPAC name of 2-[4-[4-[4-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine (CID 58383545) is 2-[4-[4-[4-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine.

What is the SMILES notation for 2-[4-[4-[4-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine?

The canonical SMILES for 2-[4-[4-[4-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine is CCCCCc1cnc(-c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(OCC)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1.

What is the InChIKey of 2-[4-[4-[4-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine?

The InChIKey is QYLYQVZIIAONMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F7N2O2/c1-3-5-6-7-21-19-44-35(45-20-21)23-9-12-26(29(38)15-23)22-8-11-27(28(37)14-22)24-16-31(40)34(32(41)17-24)36(42,43)47-25-10-13-33(46-4-2)30(39)18-25/h8-20H,3-7H2,1-2H3.

What are the key properties of 2-[4-[4-[4-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine?

2-[4-[4-[4-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine has a molecular weight of 654.63 g/mol, XLogP of 10.43, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine is sourced from PubChem (CID 58383545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).