(E)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one

C21H15Cl3O3 — CID 19564696

IUPAC(E)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
SMILESCc1c(Cl)cccc1OCc1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C21H15Cl3O3/c1-13-18(23)3-2-4-21(13)26-12-16-7-6-15(27-16)8-10-20(25)17-9-5-14(22)11-19(17)24/h2-11H,12H2,1H3/b10-8+
InChIKeyLLJLPIFGEDGWAY-CSKARUKUSA-N
MW421.71 g/mol
LogP7.02
Rot. Bonds6

About (E)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one

(E)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 19564696) has the molecular formula C21H15Cl3O3 and a molecular weight of 421.71 g/mol. Its IUPAC name is (E)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
PubChem CID19564696
Molecular FormulaC21H15Cl3O3
Molecular Weight421.71 g/mol
Exact Mass420.01
IUPAC Name(E)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
SMILESCc1c(Cl)cccc1OCc1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C21H15Cl3O3/c1-13-18(23)3-2-4-21(13)26-12-16-7-6-15(27-16)8-10-20(25)17-9-5-14(22)11-19(17)24/h2-11H,12H2,1H3/b10-8+
InChIKeyLLJLPIFGEDGWAY-CSKARUKUSA-N
XLogP7.02
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.71
LogP ≤ 57.02
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-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19563009
(E)-1-(4-bromothiophen-2-yl)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19569588
(E)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555163
3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 4867170
(Z)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19580767
(E)-1-(3-methylphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19570951
(E)-3-[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 19551191
(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19561034
(E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569175
(E)-3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19561043
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570987
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 19540700

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one (CID 19564696) is (E)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one is Cc1c(Cl)cccc1OCc1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)o1.
What is the InChIKey of (E)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one?
The InChIKey is LLJLPIFGEDGWAY-CSKARUKUSA-N. The full InChI is InChI=1S/C21H15Cl3O3/c1-13-18(23)3-2-4-21(13)26-12-16-7-6-15(27-16)8-10-20(25)17-9-5-14(22)11-19(17)24/h2-11H,12H2,1H3/b10-8+.
What are the key properties of (E)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one?
(E)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one has a molecular weight of 421.71 g/mol, XLogP of 7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 19564696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).