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

C19H13Cl3O3S — CID 19555103

IUPAC(E)-1-(5-methylthiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2ccc(COc3c(Cl)cc(Cl)cc3Cl)o2)s1
InChIInChI=1S/C19H13Cl3O3S/c1-11-2-7-18(26-11)17(23)6-5-13-3-4-14(25-13)10-24-19-15(21)8-12(20)9-16(19)22/h2-9H,10H2,1H3/b6-5+
InChIKeyORKMMTQHISVARO-AATRIKPKSA-N
MW427.74 g/mol
LogP7.08
Rot. Bonds6

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

(E)-1-(5-methylthiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19555103) has the molecular formula C19H13Cl3O3S and a molecular weight of 427.74 g/mol. Its IUPAC name is (E)-1-(5-methylthiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-methylthiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
PubChem CID19555103
Molecular FormulaC19H13Cl3O3S
Molecular Weight427.74 g/mol
Exact Mass425.97
IUPAC Name(E)-1-(5-methylthiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2ccc(COc3c(Cl)cc(Cl)cc3Cl)o2)s1
InChIInChI=1S/C19H13Cl3O3S/c1-11-2-7-18(26-11)17(23)6-5-13-3-4-14(25-13)10-24-19-15(21)8-12(20)9-16(19)22/h2-9H,10H2,1H3/b6-5+
InChIKeyORKMMTQHISVARO-AATRIKPKSA-N
XLogP7.08
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.74
LogP ≤ 57.08
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)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555163
(E)-1-(5-methylthiophen-2-yl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19555147
(E)-3-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555148
(E)-1-(3-methylphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19570951
(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
4-[[5-[(E)-3-(5-methylthiophen-2-yl)-3-oxoprop-1-enyl]furan-2-yl]methoxy]benzonitrile
CID 19555117
(E)-1-(3-hydroxyphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19562772
(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-methoxyphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19560604
(E)-1-cyclopropyl-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19558842
(E)-1-(4-pyrrol-1-ylphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19559021
(E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555142

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-methylthiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(5-methylthiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19555103) is (E)-1-(5-methylthiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-methylthiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-methylthiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2ccc(COc3c(Cl)cc(Cl)cc3Cl)o2)s1.
What is the InChIKey of (E)-1-(5-methylthiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is ORKMMTQHISVARO-AATRIKPKSA-N. The full InChI is InChI=1S/C19H13Cl3O3S/c1-11-2-7-18(26-11)17(23)6-5-13-3-4-14(25-13)10-24-19-15(21)8-12(20)9-16(19)22/h2-9H,10H2,1H3/b6-5+.
What are the key properties of (E)-1-(5-methylthiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(5-methylthiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 427.74 g/mol, XLogP of 7.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-methylthiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19555103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).