2-[cyanomethyl-[[(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]amino]acetonitrile

C21H17N3O4 — CID 2036081

IUPAC2-[cyanomethyl-[[(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]amino]acetonitrile
SMILESCOc1cccc(/C=C2\Oc3c(ccc(O)c3CN(CC#N)CC#N)C2=O)c1
InChIInChI=1S/C21H17N3O4/c1-27-15-4-2-3-14(11-15)12-19-20(26)16-5-6-18(25)17(21(16)28-19)13-24(9-7-22)10-8-23/h2-6,11-12,25H,9-10,13H2,1H3/b19-12-
InChIKeyBSZYXHDZRRGJPH-UNOMPAQXSA-N
MW375.38 g/mol
LogP2.87
Rot. Bonds6

About 2-[cyanomethyl-[[(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]amino]acetonitrile

2-[cyanomethyl-[[(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]amino]acetonitrile (PubChem CID 2036081) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-[cyanomethyl-[[(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-[[(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]amino]acetonitrile
PubChem CID2036081
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name2-[cyanomethyl-[[(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]amino]acetonitrile
SMILESCOc1cccc(/C=C2\Oc3c(ccc(O)c3CN(CC#N)CC#N)C2=O)c1
InChIInChI=1S/C21H17N3O4/c1-27-15-4-2-3-14(11-15)12-19-20(26)16-5-6-18(25)17(21(16)28-19)13-24(9-7-22)10-8-23/h2-6,11-12,25H,9-10,13H2,1H3/b19-12-
InChIKeyBSZYXHDZRRGJPH-UNOMPAQXSA-N
XLogP2.87
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243211
7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7197789
2-[[2-[(4-bromophenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl-(cyanomethyl)amino]acetonitrile
CID 4889056
(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 7197828
(2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243334
7-[[bis(2-methoxyethyl)amino]methyl]-2-[(3-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 4891200
(2Z)-2-benzylidene-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-1-benzofuran-3-one
CID 2039033
(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one
CID 7243262
7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 4891291
(2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 7243182
(2E)-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one
CID 2029252
(2Z)-7-[[bis(2-methoxyethyl)azaniumyl]methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-olate
CID 29021391

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[[(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-[[(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]amino]acetonitrile (CID 2036081) is 2-[cyanomethyl-[[(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-[[(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-[[(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]amino]acetonitrile is COc1cccc(/C=C2\Oc3c(ccc(O)c3CN(CC#N)CC#N)C2=O)c1.
What is the InChIKey of 2-[cyanomethyl-[[(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]amino]acetonitrile?
The InChIKey is BSZYXHDZRRGJPH-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-27-15-4-2-3-14(11-15)12-19-20(26)16-5-6-18(25)17(21(16)28-19)13-24(9-7-22)10-8-23/h2-6,11-12,25H,9-10,13H2,1H3/b19-12-.
What are the key properties of 2-[cyanomethyl-[[(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]amino]acetonitrile?
2-[cyanomethyl-[[(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]amino]acetonitrile has a molecular weight of 375.38 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[[(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]amino]acetonitrile is sourced from PubChem (CID 2036081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).