ethyl (E)-2,2-difluoro-4-(4-fluorophenyl)-4-phenylbut-3-enoate

C18H15F3O2 — CID 162407668

IUPACethyl (E)-2,2-difluoro-4-(4-fluorophenyl)-4-phenylbut-3-enoate
SMILESCCOC(=O)C(F)(F)/C=C(\c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H15F3O2/c1-2-23-17(22)18(20,21)12-16(13-6-4-3-5-7-13)14-8-10-15(19)11-9-14/h3-12H,2H2,1H3/b16-12+
InChIKeyIPZGTLWXMPFLNV-FOWTUZBSSA-N
MW320.31 g/mol
LogP4.46
Rot. Bonds5

About ethyl (E)-2,2-difluoro-4-(4-fluorophenyl)-4-phenylbut-3-enoate

ethyl (E)-2,2-difluoro-4-(4-fluorophenyl)-4-phenylbut-3-enoate (PubChem CID 162407668) has the molecular formula C18H15F3O2 and a molecular weight of 320.31 g/mol. Its IUPAC name is ethyl (E)-2,2-difluoro-4-(4-fluorophenyl)-4-phenylbut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2,2-difluoro-4-(4-fluorophenyl)-4-phenylbut-3-enoate
PubChem CID162407668
Molecular FormulaC18H15F3O2
Molecular Weight320.31 g/mol
Exact Mass320.10
IUPAC Nameethyl (E)-2,2-difluoro-4-(4-fluorophenyl)-4-phenylbut-3-enoate
SMILESCCOC(=O)C(F)(F)/C=C(\c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H15F3O2/c1-2-23-17(22)18(20,21)12-16(13-6-4-3-5-7-13)14-8-10-15(19)11-9-14/h3-12H,2H2,1H3/b16-12+
InChIKeyIPZGTLWXMPFLNV-FOWTUZBSSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,2-difluoro-4-(4-fluorophenyl)-4-phenylbut-3-enoate?
The IUPAC name of ethyl (E)-2,2-difluoro-4-(4-fluorophenyl)-4-phenylbut-3-enoate (CID 162407668) is ethyl (E)-2,2-difluoro-4-(4-fluorophenyl)-4-phenylbut-3-enoate.
What is the SMILES notation for ethyl (E)-2,2-difluoro-4-(4-fluorophenyl)-4-phenylbut-3-enoate?
The canonical SMILES for ethyl (E)-2,2-difluoro-4-(4-fluorophenyl)-4-phenylbut-3-enoate is CCOC(=O)C(F)(F)/C=C(\c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of ethyl (E)-2,2-difluoro-4-(4-fluorophenyl)-4-phenylbut-3-enoate?
The InChIKey is IPZGTLWXMPFLNV-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H15F3O2/c1-2-23-17(22)18(20,21)12-16(13-6-4-3-5-7-13)14-8-10-15(19)11-9-14/h3-12H,2H2,1H3/b16-12+.
What are the key properties of ethyl (E)-2,2-difluoro-4-(4-fluorophenyl)-4-phenylbut-3-enoate?
ethyl (E)-2,2-difluoro-4-(4-fluorophenyl)-4-phenylbut-3-enoate has a molecular weight of 320.31 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,2-difluoro-4-(4-fluorophenyl)-4-phenylbut-3-enoate is sourced from PubChem (CID 162407668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).