1-[5-[(2E,4E)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2-fluorohepta-2,4,6-trienyl]-1,3-dioxan-2-yl]ethanol

C28H29F3O4 — CID 89045861

About 1-[5-[(2E,4E)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2-fluorohepta-2,4,6-trienyl]-1,3-dioxan-2-yl]ethanol

1-[5-[(2E,4E)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2-fluorohepta-2,4,6-trienyl]-1,3-dioxan-2-yl]ethanol (PubChem CID 89045861) has the molecular formula C28H29F3O4 and a molecular weight of 486.53 g/mol. Its IUPAC name is 1-[5-[(2E,4E)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2-fluorohepta-2,4,6-trienyl]-1,3-dioxan-2-yl]ethanol.

Molecular Properties

• Compound Name: 1-[5-[(2E,4E)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2-fluorohepta-2,4,6-trienyl]-1,3-dioxan-2-yl]ethanol
• PubChem CID: 89045861
• Molecular Formula: C28H29F3O4
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.20
• IUPAC Name: 1-[5-[(2E,4E)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2-fluorohepta-2,4,6-trienyl]-1,3-dioxan-2-yl]ethanol
• SMILES: C=C/C=C(\C=C(\F)CC1COC(C(C)O)OC1)c1ccc(-c2ccc(OCC=C)c(F)c2F)cc1
• InChI: InChI=1S/C28H29F3O4/c1-4-6-22(15-23(29)14-19-16-34-28(18(3)32)35-17-19)20-7-9-21(10-8-20)24-11-12-25(33-13-5-2)27(31)26(24)30/h4-12,15,18-19,28,32H,1-2,13-14,16-17H2,3H3/b22-6+,23-15+
• InChIKey: VAYWEVJFHVIWNW-TYRGJCLOSA-N
• XLogP: 6.38
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2E,4E)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2-fluorohepta-2,4,6-trienyl]-1,3-dioxan-2-yl]ethanol?

The IUPAC name of 1-[5-[(2E,4E)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2-fluorohepta-2,4,6-trienyl]-1,3-dioxan-2-yl]ethanol (CID 89045861) is 1-[5-[(2E,4E)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2-fluorohepta-2,4,6-trienyl]-1,3-dioxan-2-yl]ethanol.

What is the SMILES notation for 1-[5-[(2E,4E)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2-fluorohepta-2,4,6-trienyl]-1,3-dioxan-2-yl]ethanol?

The canonical SMILES for 1-[5-[(2E,4E)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2-fluorohepta-2,4,6-trienyl]-1,3-dioxan-2-yl]ethanol is C=C/C=C(\C=C(\F)CC1COC(C(C)O)OC1)c1ccc(-c2ccc(OCC=C)c(F)c2F)cc1.

What is the InChIKey of 1-[5-[(2E,4E)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2-fluorohepta-2,4,6-trienyl]-1,3-dioxan-2-yl]ethanol?

The InChIKey is VAYWEVJFHVIWNW-TYRGJCLOSA-N. The full InChI is InChI=1S/C28H29F3O4/c1-4-6-22(15-23(29)14-19-16-34-28(18(3)32)35-17-19)20-7-9-21(10-8-20)24-11-12-25(33-13-5-2)27(31)26(24)30/h4-12,15,18-19,28,32H,1-2,13-14,16-17H2,3H3/b22-6+,23-15+.

What are the key properties of 1-[5-[(2E,4E)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2-fluorohepta-2,4,6-trienyl]-1,3-dioxan-2-yl]ethanol?

1-[5-[(2E,4E)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2-fluorohepta-2,4,6-trienyl]-1,3-dioxan-2-yl]ethanol has a molecular weight of 486.53 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2E,4E)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2-fluorohepta-2,4,6-trienyl]-1,3-dioxan-2-yl]ethanol is sourced from PubChem (CID 89045861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).