(E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one

C20H16BrClO3S — CID 19557081

IUPAC(E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
SMILESCCc1ccc(C(=O)/C=C/c2ccc(COc3ccc(Br)cc3Cl)o2)s1
InChIInChI=1S/C20H16BrClO3S/c1-2-16-7-10-20(26-16)18(23)8-6-14-4-5-15(25-14)12-24-19-9-3-13(21)11-17(19)22/h3-11H,2,12H2,1H3/b8-6+
InChIKeyRPDGKVXCUMHLDE-SOFGYWHQSA-N
MW451.77 g/mol
LogP6.79
Rot. Bonds7

About (E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one

(E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one (PubChem CID 19557081) has the molecular formula C20H16BrClO3S and a molecular weight of 451.77 g/mol. Its IUPAC name is (E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
PubChem CID19557081
Molecular FormulaC20H16BrClO3S
Molecular Weight451.77 g/mol
Exact Mass449.97
IUPAC Name(E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
SMILESCCc1ccc(C(=O)/C=C/c2ccc(COc3ccc(Br)cc3Cl)o2)s1
InChIInChI=1S/C20H16BrClO3S/c1-2-16-7-10-20(26-16)18(23)8-6-14-4-5-15(25-14)12-24-19-9-3-13(21)11-17(19)22/h3-11H,2,12H2,1H3/b8-6+
InChIKeyRPDGKVXCUMHLDE-SOFGYWHQSA-N
XLogP6.79
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.77
LogP ≤ 56.79
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-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19544925
(E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565388
(E)-1-(5-benzylthiophen-2-yl)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19561435
(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545099
(E)-1-(4-bromophenyl)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19541332
(E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 19543072
(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-ethylphenoxy)methyl]furan-2-yl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545202
(E)-1-(4-bromothiophen-2-yl)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19569588
(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-(5-benzylthiophen-2-yl)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19561428

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one (CID 19557081) is (E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one is CCc1ccc(C(=O)/C=C/c2ccc(COc3ccc(Br)cc3Cl)o2)s1.
What is the InChIKey of (E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is RPDGKVXCUMHLDE-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H16BrClO3S/c1-2-16-7-10-20(26-16)18(23)8-6-14-4-5-15(25-14)12-24-19-9-3-13(21)11-17(19)22/h3-11H,2,12H2,1H3/b8-6+.
What are the key properties of (E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one?
(E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 451.77 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19557081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).