4-[[5-[(E)-3-(5-methylthiophen-2-yl)-3-oxoprop-1-enyl]furan-2-yl]methoxy]benzonitrile

C20H15NO3S — CID 19555117

IUPAC4-[[5-[(E)-3-(5-methylthiophen-2-yl)-3-oxoprop-1-enyl]furan-2-yl]methoxy]benzonitrile
SMILESCc1ccc(C(=O)/C=C/c2ccc(COc3ccc(C#N)cc3)o2)s1
InChIInChI=1S/C20H15NO3S/c1-14-2-11-20(25-14)19(22)10-9-17-7-8-18(24-17)13-23-16-5-3-15(12-21)4-6-16/h2-11H,13H2,1H3/b10-9+
InChIKeyALSVLXMKUIADNB-MDZDMXLPSA-N
MW349.41 g/mol
LogP5.00
Rot. Bonds6

About 4-[[5-[(E)-3-(5-methylthiophen-2-yl)-3-oxoprop-1-enyl]furan-2-yl]methoxy]benzonitrile

4-[[5-[(E)-3-(5-methylthiophen-2-yl)-3-oxoprop-1-enyl]furan-2-yl]methoxy]benzonitrile (PubChem CID 19555117) has the molecular formula C20H15NO3S and a molecular weight of 349.41 g/mol. Its IUPAC name is 4-[[5-[(E)-3-(5-methylthiophen-2-yl)-3-oxoprop-1-enyl]furan-2-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[5-[(E)-3-(5-methylthiophen-2-yl)-3-oxoprop-1-enyl]furan-2-yl]methoxy]benzonitrile
PubChem CID19555117
Molecular FormulaC20H15NO3S
Molecular Weight349.41 g/mol
Exact Mass349.08
IUPAC Name4-[[5-[(E)-3-(5-methylthiophen-2-yl)-3-oxoprop-1-enyl]furan-2-yl]methoxy]benzonitrile
SMILESCc1ccc(C(=O)/C=C/c2ccc(COc3ccc(C#N)cc3)o2)s1
InChIInChI=1S/C20H15NO3S/c1-14-2-11-20(25-14)19(22)10-9-17-7-8-18(24-17)13-23-16-5-3-15(12-21)4-6-16/h2-11H,13H2,1H3/b10-9+
InChIKeyALSVLXMKUIADNB-MDZDMXLPSA-N
XLogP5.00
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555148
(E)-1-(5-methylthiophen-2-yl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19555147
(E)-1-(5-methylthiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19555103
(E)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555163
(E)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545202
4-[[5-[(E)-3-(4-chloro-1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]furan-2-yl]methoxy]benzonitrile
CID 19567316
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19556929
(E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555142
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one
CID 19558594
(E)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544674
(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545099
(E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 19558531

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(E)-3-(5-methylthiophen-2-yl)-3-oxoprop-1-enyl]furan-2-yl]methoxy]benzonitrile?
The IUPAC name of 4-[[5-[(E)-3-(5-methylthiophen-2-yl)-3-oxoprop-1-enyl]furan-2-yl]methoxy]benzonitrile (CID 19555117) is 4-[[5-[(E)-3-(5-methylthiophen-2-yl)-3-oxoprop-1-enyl]furan-2-yl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[5-[(E)-3-(5-methylthiophen-2-yl)-3-oxoprop-1-enyl]furan-2-yl]methoxy]benzonitrile?
The canonical SMILES for 4-[[5-[(E)-3-(5-methylthiophen-2-yl)-3-oxoprop-1-enyl]furan-2-yl]methoxy]benzonitrile is Cc1ccc(C(=O)/C=C/c2ccc(COc3ccc(C#N)cc3)o2)s1.
What is the InChIKey of 4-[[5-[(E)-3-(5-methylthiophen-2-yl)-3-oxoprop-1-enyl]furan-2-yl]methoxy]benzonitrile?
The InChIKey is ALSVLXMKUIADNB-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H15NO3S/c1-14-2-11-20(25-14)19(22)10-9-17-7-8-18(24-17)13-23-16-5-3-15(12-21)4-6-16/h2-11H,13H2,1H3/b10-9+.
What are the key properties of 4-[[5-[(E)-3-(5-methylthiophen-2-yl)-3-oxoprop-1-enyl]furan-2-yl]methoxy]benzonitrile?
4-[[5-[(E)-3-(5-methylthiophen-2-yl)-3-oxoprop-1-enyl]furan-2-yl]methoxy]benzonitrile has a molecular weight of 349.41 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(E)-3-(5-methylthiophen-2-yl)-3-oxoprop-1-enyl]furan-2-yl]methoxy]benzonitrile is sourced from PubChem (CID 19555117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).