(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one

C23H16Cl3FO3 — CID 19569149

IUPAC(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1COc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H16Cl3FO3/c1-29-23-9-3-14(2-8-22(28)15-4-6-18(24)19(25)11-15)10-16(23)13-30-17-5-7-21(27)20(26)12-17/h2-12H,13H2,1H3/b8-2+
InChIKeyLNWZHUOZBRDSEO-KRXBUXKQSA-N
MW465.74 g/mol
LogP7.27
Rot. Bonds7

About (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one

(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 19569149) has the molecular formula C23H16Cl3FO3 and a molecular weight of 465.74 g/mol. Its IUPAC name is (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
PubChem CID19569149
Molecular FormulaC23H16Cl3FO3
Molecular Weight465.74 g/mol
Exact Mass464.01
IUPAC Name(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1COc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H16Cl3FO3/c1-29-23-9-3-14(2-8-22(28)15-4-6-18(24)19(25)11-15)10-16(23)13-30-17-5-7-21(27)20(26)12-17/h2-12H,13H2,1H3/b8-2+
InChIKeyLNWZHUOZBRDSEO-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569071
(E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569088
(E)-1-(3,4-dichlorophenyl)-3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569109
(E)-1-(3,4-dichlorophenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19569099
(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19565124
(E)-3-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19561072
(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 19556895
3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 2887573
(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540902
(E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19551239
(E)-1-(4-chlorophenyl)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19551287
(E)-1-(2,4-dichlorophenyl)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19562933

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one (CID 19569149) is (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1COc1ccc(F)c(Cl)c1.
What is the InChIKey of (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one?
The InChIKey is LNWZHUOZBRDSEO-KRXBUXKQSA-N. The full InChI is InChI=1S/C23H16Cl3FO3/c1-29-23-9-3-14(2-8-22(28)15-4-6-18(24)19(25)11-15)10-16(23)13-30-17-5-7-21(27)20(26)12-17/h2-12H,13H2,1H3/b8-2+.
What are the key properties of (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one?
(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)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)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 19569149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).