2-[4-[(E)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile

C21H16ClNO4 — CID 2717862

IUPAC2-[4-[(E)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile
SMILESCCOc1cc(/C=C2\C=C(c3ccc(Cl)cc3)OC2=O)ccc1OCC#N
InChIInChI=1S/C21H16ClNO4/c1-2-25-20-12-14(3-8-18(20)26-10-9-23)11-16-13-19(27-21(16)24)15-4-6-17(22)7-5-15/h3-8,11-13H,2,10H2,1H3/b16-11+
InChIKeyOPNILPCXBWQVLR-LFIBNONCSA-N
MW381.82 g/mol
LogP4.62
Rot. Bonds6

About 2-[4-[(E)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile

2-[4-[(E)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile (PubChem CID 2717862) has the molecular formula C21H16ClNO4 and a molecular weight of 381.82 g/mol. Its IUPAC name is 2-[4-[(E)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile
PubChem CID2717862
Molecular FormulaC21H16ClNO4
Molecular Weight381.82 g/mol
Exact Mass381.08
IUPAC Name2-[4-[(E)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile
SMILESCCOc1cc(/C=C2\C=C(c3ccc(Cl)cc3)OC2=O)ccc1OCC#N
InChIInChI=1S/C21H16ClNO4/c1-2-25-20-12-14(3-8-18(20)26-10-9-23)11-16-13-19(27-21(16)24)15-4-6-17(22)7-5-15/h3-8,11-13H,2,10H2,1H3/b16-11+
InChIKeyOPNILPCXBWQVLR-LFIBNONCSA-N
XLogP4.62
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 3127564
[2-ethoxy-4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 1362858
2-[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]acetonitrile
CID 50884504
3-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 3114214
3-[(4-ethoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 3120319
(3E)-3-[(4-ethoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 785278
[4-[(Z)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 877505
3-[(4-ethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 3123621
5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600090
2-(4-chlorophenyl)-4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4688991
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672749
3-[(3,4-dimethoxyphenyl)methylidene]-5-(3,4-dimethylphenyl)furan-2-one
CID 809096

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-[(E)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile (CID 2717862) is 2-[4-[(E)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(E)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile is CCOc1cc(/C=C2\C=C(c3ccc(Cl)cc3)OC2=O)ccc1OCC#N.
What is the InChIKey of 2-[4-[(E)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile?
The InChIKey is OPNILPCXBWQVLR-LFIBNONCSA-N. The full InChI is InChI=1S/C21H16ClNO4/c1-2-25-20-12-14(3-8-18(20)26-10-9-23)11-16-13-19(27-21(16)24)15-4-6-17(22)7-5-15/h3-8,11-13H,2,10H2,1H3/b16-11+.
What are the key properties of 2-[4-[(E)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile?
2-[4-[(E)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile has a molecular weight of 381.82 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile is sourced from PubChem (CID 2717862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).