3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one

C23H18Cl2O3 — CID 5110556

IUPAC3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H18Cl2O3/c1-27-22-11-8-16(7-10-21(26)17-5-3-2-4-6-17)13-18(22)15-28-23-12-9-19(24)14-20(23)25/h2-14H,15H2,1H3
InChIKeyWRYUJFMYNZGHDI-UHFFFAOYSA-N
MW413.30 g/mol
LogP6.48
Rot. Bonds7

About 3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one

3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one (PubChem CID 5110556) has the molecular formula C23H18Cl2O3 and a molecular weight of 413.30 g/mol. Its IUPAC name is 3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
PubChem CID5110556
Molecular FormulaC23H18Cl2O3
Molecular Weight413.30 g/mol
Exact Mass412.06
IUPAC Name3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H18Cl2O3/c1-27-22-11-8-16(7-10-21(26)17-5-3-2-4-6-17)13-18(22)15-28-23-12-9-19(24)14-20(23)25/h2-14H,15H2,1H3
InChIKeyWRYUJFMYNZGHDI-UHFFFAOYSA-N
XLogP6.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.30
LogP ≤ 56.48
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-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561136
3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 3919613
3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 2887573
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544375
(E)-3-[3-[(2-benzylphenoxy)methyl]-4-methoxyphenyl]-1-(4-chlorophenyl)prop-2-en-1-one
CID 19553030
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 19556631
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19560972
(E)-1-(2,4-dichlorophenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19564756
(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560628
(E)-1-(4-chlorophenyl)-3-[4-methoxy-3-(methoxymethyl)phenyl]prop-2-en-1-one
CID 19552934
(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566951
(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 3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one?
The IUPAC name of 3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one (CID 5110556) is 3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one is COc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one?
The InChIKey is WRYUJFMYNZGHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2O3/c1-27-22-11-8-16(7-10-21(26)17-5-3-2-4-6-17)13-18(22)15-28-23-12-9-19(24)14-20(23)25/h2-14H,15H2,1H3.
What are the key properties of 3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one?
3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one has a molecular weight of 413.30 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 5110556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).