2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[6-[(E)-pent-3-enyl]-3-pyridinyl]pyrimidine

C28H23F4N3O — CID 20621771

About 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[6-[(E)-pent-3-enyl]-3-pyridinyl]pyrimidine

2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[6-[(E)-pent-3-enyl]-3-pyridinyl]pyrimidine (PubChem CID 20621771) has the molecular formula C28H23F4N3O and a molecular weight of 493.50 g/mol. Its IUPAC name is 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[6-[(E)-pent-3-enyl]-3-pyridinyl]pyrimidine.

Molecular Properties

• Compound Name: 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[6-[(E)-pent-3-enyl]-3-pyridinyl]pyrimidine
• PubChem CID: 20621771
• Molecular Formula: C28H23F4N3O
• Molecular Weight: 493.50 g/mol
• Exact Mass: 493.18
• IUPAC Name: 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[6-[(E)-pent-3-enyl]-3-pyridinyl]pyrimidine
• SMILES: C/C=C/CCc1ccc(-c2cnc(-c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)nc2)cn1
• InChI: InChI=1S/C28H23F4N3O/c1-3-5-6-7-19-9-8-17(14-33-19)18-15-34-28(35-16-18)22-11-10-20(24(29)26(22)31)21-12-13-23(36-4-2)27(32)25(21)30/h3,5,8-16H,4,6-7H2,1-2H3/b5-3+
• InChIKey: NZGURBAQAOGBRN-HWKANZROSA-N
• XLogP: 7.34
• TPSA: 47.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.50
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[6-[(E)-pent-3-enyl]-3-pyridinyl]pyrimidine?

The IUPAC name of 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[6-[(E)-pent-3-enyl]-3-pyridinyl]pyrimidine (CID 20621771) is 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[6-[(E)-pent-3-enyl]-3-pyridinyl]pyrimidine.

What is the SMILES notation for 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[6-[(E)-pent-3-enyl]-3-pyridinyl]pyrimidine?

The canonical SMILES for 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[6-[(E)-pent-3-enyl]-3-pyridinyl]pyrimidine is C/C=C/CCc1ccc(-c2cnc(-c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)nc2)cn1.

What is the InChIKey of 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[6-[(E)-pent-3-enyl]-3-pyridinyl]pyrimidine?

The InChIKey is NZGURBAQAOGBRN-HWKANZROSA-N. The full InChI is InChI=1S/C28H23F4N3O/c1-3-5-6-7-19-9-8-17(14-33-19)18-15-34-28(35-16-18)22-11-10-20(24(29)26(22)31)21-12-13-23(36-4-2)27(32)25(21)30/h3,5,8-16H,4,6-7H2,1-2H3/b5-3+.

What are the key properties of 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[6-[(E)-pent-3-enyl]-3-pyridinyl]pyrimidine?

2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[6-[(E)-pent-3-enyl]-3-pyridinyl]pyrimidine has a molecular weight of 493.50 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[6-[(E)-pent-3-enyl]-3-pyridinyl]pyrimidine is sourced from PubChem (CID 20621771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).