1-(4-fluoro-3-phenoxyphenyl)prop-2-ynyl (E)-4-(4-fluorophenyl)-2-propan-2-ylbut-3-enoate

C28H24F2O3 — CID 88778605

IUPAC1-(4-fluoro-3-phenoxyphenyl)prop-2-ynyl (E)-4-(4-fluorophenyl)-2-propan-2-ylbut-3-enoate
SMILESC#CC(OC(=O)C(/C=C/c1ccc(F)cc1)C(C)C)c1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C28H24F2O3/c1-4-26(21-13-17-25(30)27(18-21)32-23-8-6-5-7-9-23)33-28(31)24(19(2)3)16-12-20-10-14-22(29)15-11-20/h1,5-19,24,26H,2-3H3/b16-12+
InChIKeyUCGTVRXUDRNBAE-FOWTUZBSSA-N
MW446.49 g/mol
LogP6.96
Rot. Bonds8

About 1-(4-fluoro-3-phenoxyphenyl)prop-2-ynyl (E)-4-(4-fluorophenyl)-2-propan-2-ylbut-3-enoate

1-(4-fluoro-3-phenoxyphenyl)prop-2-ynyl (E)-4-(4-fluorophenyl)-2-propan-2-ylbut-3-enoate (PubChem CID 88778605) has the molecular formula C28H24F2O3 and a molecular weight of 446.49 g/mol. Its IUPAC name is 1-(4-fluoro-3-phenoxyphenyl)prop-2-ynyl (E)-4-(4-fluorophenyl)-2-propan-2-ylbut-3-enoate.

Molecular Properties

Compound Name1-(4-fluoro-3-phenoxyphenyl)prop-2-ynyl (E)-4-(4-fluorophenyl)-2-propan-2-ylbut-3-enoate
PubChem CID88778605
Molecular FormulaC28H24F2O3
Molecular Weight446.49 g/mol
Exact Mass446.17
IUPAC Name1-(4-fluoro-3-phenoxyphenyl)prop-2-ynyl (E)-4-(4-fluorophenyl)-2-propan-2-ylbut-3-enoate
SMILESC#CC(OC(=O)C(/C=C/c1ccc(F)cc1)C(C)C)c1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C28H24F2O3/c1-4-26(21-13-17-25(30)27(18-21)32-23-8-6-5-7-9-23)33-28(31)24(19(2)3)16-12-20-10-14-22(29)15-11-20/h1,5-19,24,26H,2-3H3/b16-12+
InChIKeyUCGTVRXUDRNBAE-FOWTUZBSSA-N
XLogP6.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-phenoxyphenyl)prop-2-ynyl (E)-4-(4-fluorophenyl)-2-propan-2-ylbut-3-enoate?
The IUPAC name of 1-(4-fluoro-3-phenoxyphenyl)prop-2-ynyl (E)-4-(4-fluorophenyl)-2-propan-2-ylbut-3-enoate (CID 88778605) is 1-(4-fluoro-3-phenoxyphenyl)prop-2-ynyl (E)-4-(4-fluorophenyl)-2-propan-2-ylbut-3-enoate.
What is the SMILES notation for 1-(4-fluoro-3-phenoxyphenyl)prop-2-ynyl (E)-4-(4-fluorophenyl)-2-propan-2-ylbut-3-enoate?
The canonical SMILES for 1-(4-fluoro-3-phenoxyphenyl)prop-2-ynyl (E)-4-(4-fluorophenyl)-2-propan-2-ylbut-3-enoate is C#CC(OC(=O)C(/C=C/c1ccc(F)cc1)C(C)C)c1ccc(F)c(Oc2ccccc2)c1.
What is the InChIKey of 1-(4-fluoro-3-phenoxyphenyl)prop-2-ynyl (E)-4-(4-fluorophenyl)-2-propan-2-ylbut-3-enoate?
The InChIKey is UCGTVRXUDRNBAE-FOWTUZBSSA-N. The full InChI is InChI=1S/C28H24F2O3/c1-4-26(21-13-17-25(30)27(18-21)32-23-8-6-5-7-9-23)33-28(31)24(19(2)3)16-12-20-10-14-22(29)15-11-20/h1,5-19,24,26H,2-3H3/b16-12+.
What are the key properties of 1-(4-fluoro-3-phenoxyphenyl)prop-2-ynyl (E)-4-(4-fluorophenyl)-2-propan-2-ylbut-3-enoate?
1-(4-fluoro-3-phenoxyphenyl)prop-2-ynyl (E)-4-(4-fluorophenyl)-2-propan-2-ylbut-3-enoate has a molecular weight of 446.49 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-phenoxyphenyl)prop-2-ynyl (E)-4-(4-fluorophenyl)-2-propan-2-ylbut-3-enoate is sourced from PubChem (CID 88778605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).