(E)-1-(4-bromothiophen-2-yl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one

C20H17BrO3S — CID 19569614

IUPAC(E)-1-(4-bromothiophen-2-yl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCCc1ccc(OCc2ccc(/C=C/C(=O)c3cc(Br)cs3)o2)cc1
InChIInChI=1S/C20H17BrO3S/c1-2-14-3-5-16(6-4-14)23-12-18-8-7-17(24-18)9-10-19(22)20-11-15(21)13-25-20/h3-11,13H,2,12H2,1H3/b10-9+
InChIKeyNJVOIWMTIPEDFO-MDZDMXLPSA-N
MW417.32 g/mol
LogP6.14
Rot. Bonds7

About (E)-1-(4-bromothiophen-2-yl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one

(E)-1-(4-bromothiophen-2-yl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19569614) has the molecular formula C20H17BrO3S and a molecular weight of 417.32 g/mol. Its IUPAC name is (E)-1-(4-bromothiophen-2-yl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromothiophen-2-yl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
PubChem CID19569614
Molecular FormulaC20H17BrO3S
Molecular Weight417.32 g/mol
Exact Mass416.01
IUPAC Name(E)-1-(4-bromothiophen-2-yl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCCc1ccc(OCc2ccc(/C=C/C(=O)c3cc(Br)cs3)o2)cc1
InChIInChI=1S/C20H17BrO3S/c1-2-14-3-5-16(6-4-14)23-12-18-8-7-17(24-18)9-10-19(22)20-11-15(21)13-25-20/h3-11,13H,2,12H2,1H3/b10-9+
InChIKeyNJVOIWMTIPEDFO-MDZDMXLPSA-N
XLogP6.14
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.32
LogP ≤ 56.14
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-[(4-ethylphenoxy)methyl]furan-2-yl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545202
(E)-1-(2,4-dihydroxyphenyl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19540762
(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-(4-bromothiophen-2-yl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19569539
(E)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544674
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one
CID 19545007
(E)-1-(4-bromophenyl)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19541318
(E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 19557081
(E)-3-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555148
(E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569130
(E)-1-(5-methylthiophen-2-yl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19555147
4-[[5-[(E)-3-(5-methylthiophen-2-yl)-3-oxoprop-1-enyl]furan-2-yl]methoxy]benzonitrile
CID 19555117

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromothiophen-2-yl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromothiophen-2-yl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19569614) is (E)-1-(4-bromothiophen-2-yl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromothiophen-2-yl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromothiophen-2-yl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one is CCc1ccc(OCc2ccc(/C=C/C(=O)c3cc(Br)cs3)o2)cc1.
What is the InChIKey of (E)-1-(4-bromothiophen-2-yl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is NJVOIWMTIPEDFO-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H17BrO3S/c1-2-14-3-5-16(6-4-14)23-12-18-8-7-17(24-18)9-10-19(22)20-11-15(21)13-25-20/h3-11,13H,2,12H2,1H3/b10-9+.
What are the key properties of (E)-1-(4-bromothiophen-2-yl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(4-bromothiophen-2-yl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 417.32 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromothiophen-2-yl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19569614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).