ethyl 2,2-difluoro-4,4-diphenylbut-3-enoate

C18H16F2O2 — CID 86003318

IUPACethyl 2,2-difluoro-4,4-diphenylbut-3-enoate
SMILESCCOC(=O)C(F)(F)C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16F2O2/c1-2-22-17(21)18(19,20)13-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13H,2H2,1H3
InChIKeyKWMKMGZVEGPMPA-UHFFFAOYSA-N
MW302.32 g/mol
LogP4.32
Rot. Bonds5

About ethyl 2,2-difluoro-4,4-diphenylbut-3-enoate

ethyl 2,2-difluoro-4,4-diphenylbut-3-enoate (PubChem CID 86003318) has the molecular formula C18H16F2O2 and a molecular weight of 302.32 g/mol. Its IUPAC name is ethyl 2,2-difluoro-4,4-diphenylbut-3-enoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-4,4-diphenylbut-3-enoate
PubChem CID86003318
Molecular FormulaC18H16F2O2
Molecular Weight302.32 g/mol
Exact Mass302.11
IUPAC Nameethyl 2,2-difluoro-4,4-diphenylbut-3-enoate
SMILESCCOC(=O)C(F)(F)C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16F2O2/c1-2-22-17(21)18(19,20)13-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13H,2H2,1H3
InChIKeyKWMKMGZVEGPMPA-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-4,4-diphenylbut-3-enoate?
The IUPAC name of ethyl 2,2-difluoro-4,4-diphenylbut-3-enoate (CID 86003318) is ethyl 2,2-difluoro-4,4-diphenylbut-3-enoate.
What is the SMILES notation for ethyl 2,2-difluoro-4,4-diphenylbut-3-enoate?
The canonical SMILES for ethyl 2,2-difluoro-4,4-diphenylbut-3-enoate is CCOC(=O)C(F)(F)C=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2,2-difluoro-4,4-diphenylbut-3-enoate?
The InChIKey is KWMKMGZVEGPMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O2/c1-2-22-17(21)18(19,20)13-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13H,2H2,1H3.
What are the key properties of ethyl 2,2-difluoro-4,4-diphenylbut-3-enoate?
ethyl 2,2-difluoro-4,4-diphenylbut-3-enoate has a molecular weight of 302.32 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-4,4-diphenylbut-3-enoate is sourced from PubChem (CID 86003318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).