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

C23H17Cl3O3 — CID 19569071

IUPAC(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1COc1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl3O3/c1-28-23-11-3-15(2-10-22(27)16-4-9-20(25)21(26)13-16)12-17(23)14-29-19-7-5-18(24)6-8-19/h2-13H,14H2,1H3/b10-2+
InChIKeyXFBOKBFRLFQOQG-WTDSWWLTSA-N
MW447.75 g/mol
LogP7.13
Rot. Bonds7

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

(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 19569071) has the molecular formula C23H17Cl3O3 and a molecular weight of 447.75 g/mol. Its IUPAC name is (E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
PubChem CID19569071
Molecular FormulaC23H17Cl3O3
Molecular Weight447.75 g/mol
Exact Mass446.02
IUPAC Name(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1COc1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl3O3/c1-28-23-11-3-15(2-10-22(27)16-4-9-20(25)21(26)13-16)12-17(23)14-29-19-7-5-18(24)6-8-19/h2-13H,14H2,1H3/b10-2+
InChIKeyXFBOKBFRLFQOQG-WTDSWWLTSA-N
XLogP7.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.75
LogP ≤ 57.13
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-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569149
(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)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19565124
3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 2887573
(E)-3-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19561072
(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-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19562914
(Z)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide
CID 170877280
(E)-1-(4-chlorophenyl)-3-[4-methoxy-3-(methoxymethyl)phenyl]prop-2-en-1-one
CID 19552934
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561136
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19566750

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one (CID 19569071) is (E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1COc1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one?
The InChIKey is XFBOKBFRLFQOQG-WTDSWWLTSA-N. The full InChI is InChI=1S/C23H17Cl3O3/c1-28-23-11-3-15(2-10-22(27)16-4-9-20(25)21(26)13-16)12-17(23)14-29-19-7-5-18(24)6-8-19/h2-13H,14H2,1H3/b10-2+.
What are the key properties of (E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one?
(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one has a molecular weight of 447.75 g/mol, XLogP of 7.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 19569071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).