ethyl 4-[(E)-2-(4-ethoxycarbonylphenyl)-1,2-difluoroethenyl]benzoate

C20H18F2O4 — CID 11291353

IUPACethyl 4-[(E)-2-(4-ethoxycarbonylphenyl)-1,2-difluoroethenyl]benzoate
SMILESCCOC(=O)c1ccc(/C(F)=C(\F)c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C20H18F2O4/c1-3-25-19(23)15-9-5-13(6-10-15)17(21)18(22)14-7-11-16(12-8-14)20(24)26-4-2/h5-12H,3-4H2,1-2H3/b18-17+
InChIKeyNNPAEBSXGWSWJH-ISLYRVAYSA-N
MW360.36 g/mol
LogP4.80
Rot. Bonds6

About ethyl 4-[(E)-2-(4-ethoxycarbonylphenyl)-1,2-difluoroethenyl]benzoate

ethyl 4-[(E)-2-(4-ethoxycarbonylphenyl)-1,2-difluoroethenyl]benzoate (PubChem CID 11291353) has the molecular formula C20H18F2O4 and a molecular weight of 360.36 g/mol. Its IUPAC name is ethyl 4-[(E)-2-(4-ethoxycarbonylphenyl)-1,2-difluoroethenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-(4-ethoxycarbonylphenyl)-1,2-difluoroethenyl]benzoate
PubChem CID11291353
Molecular FormulaC20H18F2O4
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Nameethyl 4-[(E)-2-(4-ethoxycarbonylphenyl)-1,2-difluoroethenyl]benzoate
SMILESCCOC(=O)c1ccc(/C(F)=C(\F)c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C20H18F2O4/c1-3-25-19(23)15-9-5-13(6-10-15)17(21)18(22)14-7-11-16(12-8-14)20(24)26-4-2/h5-12H,3-4H2,1-2H3/b18-17+
InChIKeyNNPAEBSXGWSWJH-ISLYRVAYSA-N
XLogP4.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-(4-ethoxycarbonylphenyl)-1,2-difluoroethenyl]benzoate?
The IUPAC name of ethyl 4-[(E)-2-(4-ethoxycarbonylphenyl)-1,2-difluoroethenyl]benzoate (CID 11291353) is ethyl 4-[(E)-2-(4-ethoxycarbonylphenyl)-1,2-difluoroethenyl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-2-(4-ethoxycarbonylphenyl)-1,2-difluoroethenyl]benzoate?
The canonical SMILES for ethyl 4-[(E)-2-(4-ethoxycarbonylphenyl)-1,2-difluoroethenyl]benzoate is CCOC(=O)c1ccc(/C(F)=C(\F)c2ccc(C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[(E)-2-(4-ethoxycarbonylphenyl)-1,2-difluoroethenyl]benzoate?
The InChIKey is NNPAEBSXGWSWJH-ISLYRVAYSA-N. The full InChI is InChI=1S/C20H18F2O4/c1-3-25-19(23)15-9-5-13(6-10-15)17(21)18(22)14-7-11-16(12-8-14)20(24)26-4-2/h5-12H,3-4H2,1-2H3/b18-17+.
What are the key properties of ethyl 4-[(E)-2-(4-ethoxycarbonylphenyl)-1,2-difluoroethenyl]benzoate?
ethyl 4-[(E)-2-(4-ethoxycarbonylphenyl)-1,2-difluoroethenyl]benzoate has a molecular weight of 360.36 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-(4-ethoxycarbonylphenyl)-1,2-difluoroethenyl]benzoate is sourced from PubChem (CID 11291353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).