(E)-1-(4-fluorophenyl)-3-[4-[(4-prop-1-en-2-ylphenyl)methoxy]phenyl]prop-2-en-1-one

C25H21FO2 — CID 22026869

IUPAC(E)-1-(4-fluorophenyl)-3-[4-[(4-prop-1-en-2-ylphenyl)methoxy]phenyl]prop-2-en-1-one
SMILESC=C(C)c1ccc(COc2ccc(/C=C/C(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C25H21FO2/c1-18(2)21-8-3-20(4-9-21)17-28-24-14-5-19(6-15-24)7-16-25(27)22-10-12-23(26)13-11-22/h3-16H,1,17H2,2H3/b16-7+
InChIKeyBGRVOJQHHXIBRC-FRKPEAEDSA-N
MW372.44 g/mol
LogP6.33
Rot. Bonds7

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

(E)-1-(4-fluorophenyl)-3-[4-[(4-prop-1-en-2-ylphenyl)methoxy]phenyl]prop-2-en-1-one (PubChem CID 22026869) has the molecular formula C25H21FO2 and a molecular weight of 372.44 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)-3-[4-[(4-prop-1-en-2-ylphenyl)methoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-fluorophenyl)-3-[4-[(4-prop-1-en-2-ylphenyl)methoxy]phenyl]prop-2-en-1-one
PubChem CID22026869
Molecular FormulaC25H21FO2
Molecular Weight372.44 g/mol
Exact Mass372.15
IUPAC Name(E)-1-(4-fluorophenyl)-3-[4-[(4-prop-1-en-2-ylphenyl)methoxy]phenyl]prop-2-en-1-one
SMILESC=C(C)c1ccc(COc2ccc(/C=C/C(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C25H21FO2/c1-18(2)21-8-3-20(4-9-21)17-28-24-14-5-19(6-15-24)7-16-25(27)22-10-12-23(26)13-11-22/h3-16H,1,17H2,2H3/b16-7+
InChIKeyBGRVOJQHHXIBRC-FRKPEAEDSA-N
XLogP6.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.44
LogP ≤ 56.33
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

(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-phenyl-3-[4-[2-(4-prop-1-en-2-ylphenoxy)ethyl]phenyl]prop-2-en-1-one
CID 22026813
(E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(methoxymethyl)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one
CID 58289286
3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 53456323
(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 22026719
2-[4-[(4-fluorophenyl)methoxy]phenyl]-2-oxoacetaldehyde
CID 13340101
methyl 4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzoate
CID 7946008
[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-[8-(4-prop-1-enylphenoxy)octoxy]phenyl]prop-2-en-1-one
CID 174464309
2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 6215161
(E)-1-(4-hydroxyphenyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]prop-2-en-1-one
CID 46486412
1-(4-aminophenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 53405756

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-fluorophenyl)-3-[4-[(4-prop-1-en-2-ylphenyl)methoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-fluorophenyl)-3-[4-[(4-prop-1-en-2-ylphenyl)methoxy]phenyl]prop-2-en-1-one (CID 22026869) is (E)-1-(4-fluorophenyl)-3-[4-[(4-prop-1-en-2-ylphenyl)methoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-fluorophenyl)-3-[4-[(4-prop-1-en-2-ylphenyl)methoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-fluorophenyl)-3-[4-[(4-prop-1-en-2-ylphenyl)methoxy]phenyl]prop-2-en-1-one is C=C(C)c1ccc(COc2ccc(/C=C/C(=O)c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of (E)-1-(4-fluorophenyl)-3-[4-[(4-prop-1-en-2-ylphenyl)methoxy]phenyl]prop-2-en-1-one?
The InChIKey is BGRVOJQHHXIBRC-FRKPEAEDSA-N. The full InChI is InChI=1S/C25H21FO2/c1-18(2)21-8-3-20(4-9-21)17-28-24-14-5-19(6-15-24)7-16-25(27)22-10-12-23(26)13-11-22/h3-16H,1,17H2,2H3/b16-7+.
What are the key properties of (E)-1-(4-fluorophenyl)-3-[4-[(4-prop-1-en-2-ylphenyl)methoxy]phenyl]prop-2-en-1-one?
(E)-1-(4-fluorophenyl)-3-[4-[(4-prop-1-en-2-ylphenyl)methoxy]phenyl]prop-2-en-1-one has a molecular weight of 372.44 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluorophenyl)-3-[4-[(4-prop-1-en-2-ylphenyl)methoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 22026869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).