(E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one

C23H16Cl3FO3 — CID 19551239

IUPAC(E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C23H16Cl3FO3/c1-29-22-9-3-14(2-8-21(28)15-4-6-17(27)7-5-15)10-16(22)13-30-23-12-19(25)18(24)11-20(23)26/h2-12H,13H2,1H3/b8-2+
InChIKeyGOYFQOXSPGCQPG-KRXBUXKQSA-N
MW465.74 g/mol
LogP7.27
Rot. Bonds7

About (E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one

(E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19551239) has the molecular formula C23H16Cl3FO3 and a molecular weight of 465.74 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one
PubChem CID19551239
Molecular FormulaC23H16Cl3FO3
Molecular Weight465.74 g/mol
Exact Mass464.01
IUPAC Name(E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C23H16Cl3FO3/c1-29-22-9-3-14(2-8-21(28)15-4-6-17(27)7-5-15)10-16(22)13-30-23-12-19(25)18(24)11-20(23)26/h2-12H,13H2,1H3/b8-2+
InChIKeyGOYFQOXSPGCQPG-KRXBUXKQSA-N
XLogP7.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.74
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(4-chlorophenyl)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19551287
(E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 19551100
(E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 19558612
(E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19551244
(E)-1-(3,4-dichlorophenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19569099
3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 5110556
(E)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557412
(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569149
(E)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 19564817
(E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566700
(E)-1-(4-chlorophenyl)-3-[4-methoxy-3-(methoxymethyl)phenyl]prop-2-en-1-one
CID 19552934
(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559045

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one (CID 19551239) is (E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1COc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of (E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one?
The InChIKey is GOYFQOXSPGCQPG-KRXBUXKQSA-N. The full InChI is InChI=1S/C23H16Cl3FO3/c1-29-22-9-3-14(2-8-21(28)15-4-6-17(27)7-5-15)10-16(22)13-30-23-12-19(25)18(24)11-20(23)26/h2-12H,13H2,1H3/b8-2+.
What are the key properties of (E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one?
(E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 465.74 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19551239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).