ethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate

C18H17FO2 — CID 22557664

IUPACethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C18H17FO2/c1-3-21-18(20)12-13(2)14-4-6-15(7-5-14)16-8-10-17(19)11-9-16/h4-12H,3H2,1-2H3/b13-12+
InChIKeyDDYYOGRFIZDIFM-OUKQBFOZSA-N
MW284.33 g/mol
LogP4.46
Rot. Bonds4

About ethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate

ethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate (PubChem CID 22557664) has the molecular formula C18H17FO2 and a molecular weight of 284.33 g/mol. Its IUPAC name is ethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate
PubChem CID22557664
Molecular FormulaC18H17FO2
Molecular Weight284.33 g/mol
Exact Mass284.12
IUPAC Nameethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C18H17FO2/c1-3-21-18(20)12-13(2)14-4-6-15(7-5-14)16-8-10-17(19)11-9-16/h4-12H,3H2,1-2H3/b13-12+
InChIKeyDDYYOGRFIZDIFM-OUKQBFOZSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[4-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenoxy]phenyl]but-2-enoate
CID 25156960
ethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate
CID 25156959
ethyl 3-(3-bromo-4-fluorophenyl)but-2-enoate
CID 118515372
ethyl (E)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobut-2-enoate
CID 88774031
ethyl (Z)-3-pyridin-4-ylbut-2-enoate
CID 69315754
ethyl (E)-3-dimethoxyphosphoryl-3-(4-fluorophenyl)prop-2-enoate
CID 102409893
ethyl (Z)-3-amino-3-(4-methylphenyl)prop-2-enoate
CID 12021527
(E)-3-[4-(4-fluorophenyl)phenyl]but-2-en-1-ol
CID 58816048
ethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate
CID 148628577
ethyl 2-(4-fluorobenzoyl)iminoacetate
CID 10889516
ethyl 3-(1-benzothiophen-5-yl)but-2-enoate
CID 70030562
[butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate
CID 123421345

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate (CID 22557664) is ethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate is CCOC(=O)/C=C(\C)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate?
The InChIKey is DDYYOGRFIZDIFM-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H17FO2/c1-3-21-18(20)12-13(2)14-4-6-15(7-5-14)16-8-10-17(19)11-9-16/h4-12H,3H2,1-2H3/b13-12+.
What are the key properties of ethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate?
ethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate has a molecular weight of 284.33 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate is sourced from PubChem (CID 22557664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).