(1E,4E)-1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one

C24H28FNO4 — CID 52937647

IUPAC(1E,4E)-1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one
SMILESCNc1ccc(/C=C/C(=O)/C=C/c2ccc(OCCOCCOCCF)cc2)cc1
InChIInChI=1S/C24H28FNO4/c1-26-22-8-2-20(3-9-22)4-10-23(27)11-5-21-6-12-24(13-7-21)30-19-18-29-17-16-28-15-14-25/h2-13,26H,14-19H2,1H3/b10-4+,11-5+
InChIKeyQGTJEMFVTMPFID-ZVSIBQGLSA-N
MW413.49 g/mol
LogP4.41
Rot. Bonds14

About (1E,4E)-1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one

(1E,4E)-1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one (PubChem CID 52937647) has the molecular formula C24H28FNO4 and a molecular weight of 413.49 g/mol. Its IUPAC name is (1E,4E)-1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one
PubChem CID52937647
Molecular FormulaC24H28FNO4
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name(1E,4E)-1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one
SMILESCNc1ccc(/C=C/C(=O)/C=C/c2ccc(OCCOCCOCCF)cc2)cc1
InChIInChI=1S/C24H28FNO4/c1-26-22-8-2-20(3-9-22)4-10-23(27)11-5-21-6-12-24(13-7-21)30-19-18-29-17-16-28-15-14-25/h2-13,26H,14-19H2,1H3/b10-4+,11-5+
InChIKeyQGTJEMFVTMPFID-ZVSIBQGLSA-N
XLogP4.41
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Florbetaben (18F)
CID 11501341
Florbetaben unlabelled
CID 53257383
1-[4-(Dimethylamino)phenyl]-5-(4-methoxyphenyl)-1,4-pentadien-3-one
CID 869055
N-(4-methylphenyl)-3-phenoxypropanamide
CID 725622
4-[2-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]ethynyl]-N,N-dimethylaniline
CID 16659381
4-[2-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]ethynyl]-N-methylaniline
CID 16659421
4-[2-[4-[2-(2-fluoroethoxy)ethoxy]phenyl]ethynyl]-N-methylaniline
CID 16659247
4-[2-[4-[2-(2-fluoroethoxy)ethoxy]phenyl]ethynyl]-N,N-dimethylaniline
CID 16659248
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]penta-1,4-dien-3-one
CID 52937645
2-(4-Methylphenoxy)ethyl phenylcarbamate
CID 2282561
2-(fluoromethyl)-3-[4-[(E)-2-[4-(methylamino)phenyl]ethenyl]phenoxy]propan-1-ol
CID 11674077
4-[2-[4-[2-[2-(2-Fluoroethoxy)ethoxy]ethoxy]phenyl]ethynyl]aniline
CID 16659343

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one (CID 52937647) is (1E,4E)-1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one is CNc1ccc(/C=C/C(=O)/C=C/c2ccc(OCCOCCOCCF)cc2)cc1.
What is the InChIKey of (1E,4E)-1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one?
The InChIKey is QGTJEMFVTMPFID-ZVSIBQGLSA-N. The full InChI is InChI=1S/C24H28FNO4/c1-26-22-8-2-20(3-9-22)4-10-23(27)11-5-21-6-12-24(13-7-21)30-19-18-29-17-16-28-15-14-25/h2-13,26H,14-19H2,1H3/b10-4+,11-5+.
What are the key properties of (1E,4E)-1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one?
(1E,4E)-1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one has a molecular weight of 413.49 g/mol, XLogP of 4.41, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 52937647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).