(E)-1-(3-methoxyphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one

C21H15Cl3O4 — CID 19560604

IUPAC(E)-1-(3-methoxyphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCOc1cccc(C(=O)/C=C/c2ccc(COc3c(Cl)cc(Cl)cc3Cl)o2)c1
InChIInChI=1S/C21H15Cl3O4/c1-26-16-4-2-3-13(9-16)20(25)8-7-15-5-6-17(28-15)12-27-21-18(23)10-14(22)11-19(21)24/h2-11H,12H2,1H3/b8-7+
InChIKeyUHPYXWKJJUDUIV-BQYQJAHWSA-N
MW437.71 g/mol
LogP6.72
Rot. Bonds7

About (E)-1-(3-methoxyphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one

(E)-1-(3-methoxyphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19560604) has the molecular formula C21H15Cl3O4 and a molecular weight of 437.71 g/mol. Its IUPAC name is (E)-1-(3-methoxyphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-methoxyphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
PubChem CID19560604
Molecular FormulaC21H15Cl3O4
Molecular Weight437.71 g/mol
Exact Mass436.00
IUPAC Name(E)-1-(3-methoxyphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCOc1cccc(C(=O)/C=C/c2ccc(COc3c(Cl)cc(Cl)cc3Cl)o2)c1
InChIInChI=1S/C21H15Cl3O4/c1-26-16-4-2-3-13(9-16)20(25)8-7-15-5-6-17(28-15)12-27-21-18(23)10-14(22)11-19(21)24/h2-11H,12H2,1H3/b8-7+
InChIKeyUHPYXWKJJUDUIV-BQYQJAHWSA-N
XLogP6.72
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.71
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3-methylphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19570951
(E)-1-(3-hydroxyphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19562772
(E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560630
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19556674
(E)-1-(4-pyrrol-1-ylphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19559021
(E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19542645
(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569176
(E)-1-(1-methylpyrazol-3-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19565360
(E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19584228
(E)-1-(5-methylthiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19555103
(E)-1-(4-methoxyphenyl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19558685
(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19561034

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-methoxyphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3-methoxyphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19560604) is (E)-1-(3-methoxyphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-methoxyphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-methoxyphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is COc1cccc(C(=O)/C=C/c2ccc(COc3c(Cl)cc(Cl)cc3Cl)o2)c1.
What is the InChIKey of (E)-1-(3-methoxyphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is UHPYXWKJJUDUIV-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H15Cl3O4/c1-26-16-4-2-3-13(9-16)20(25)8-7-15-5-6-17(28-15)12-27-21-18(23)10-14(22)11-19(21)24/h2-11H,12H2,1H3/b8-7+.
What are the key properties of (E)-1-(3-methoxyphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(3-methoxyphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 437.71 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-methoxyphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19560604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).