(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one

C25H21FO3 — CID 22026719

IUPAC(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
SMILESC=Cc1ccc(OCCOc2ccc(/C=C/C(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C25H21FO3/c1-2-19-3-12-23(13-4-19)28-17-18-29-24-14-5-20(6-15-24)7-16-25(27)21-8-10-22(26)11-9-21/h2-16H,1,17-18H2/b16-7+
InChIKeyCCRMLQUSMQNJIK-FRKPEAEDSA-N
MW388.44 g/mol
LogP5.82
Rot. Bonds9

About (E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one

(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 22026719) has the molecular formula C25H21FO3 and a molecular weight of 388.44 g/mol. Its IUPAC name is (E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID22026719
Molecular FormulaC25H21FO3
Molecular Weight388.44 g/mol
Exact Mass388.15
IUPAC Name(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
SMILESC=Cc1ccc(OCCOc2ccc(/C=C/C(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C25H21FO3/c1-2-19-3-12-23(13-4-19)28-17-18-29-24-14-5-20(6-15-24)7-16-25(27)21-8-10-22(26)11-9-21/h2-16H,1,17-18H2/b16-7+
InChIKeyCCRMLQUSMQNJIK-FRKPEAEDSA-N
XLogP5.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.44
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026760
(E)-1-(4-fluorophenyl)-3-[4-[8-(4-prop-1-enylphenoxy)octoxy]phenyl]prop-2-en-1-one
CID 174464309
(E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(4-prop-1-en-2-ylphenoxy)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one
CID 23534683
(E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(methoxymethyl)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one
CID 58289286
2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 6215161
1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 174464143
1-[4-[10-[4-[2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]phenoxy]decoxy]phenyl]pyrrole-2,5-dione
CID 59434344
1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 2751350
(E)-1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 6053420
[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 177461738
(E)-1-(4-fluorophenyl)-3-[4-[(4-prop-1-en-2-ylphenyl)methoxy]phenyl]prop-2-en-1-one
CID 22026869
(E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026801

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one (CID 22026719) is (E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one is C=Cc1ccc(OCCOc2ccc(/C=C/C(=O)c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of (E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is CCRMLQUSMQNJIK-FRKPEAEDSA-N. The full InChI is InChI=1S/C25H21FO3/c1-2-19-3-12-23(13-4-19)28-17-18-29-24-14-5-20(6-15-24)7-16-25(27)21-8-10-22(26)11-9-21/h2-16H,1,17-18H2/b16-7+.
What are the key properties of (E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 388.44 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 22026719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).