(2E)-2-(4-methoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile

C21H13NO3 — CID 177256317

IUPAC(2E)-2-(4-methoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile
SMILESCOc1ccc(/C(C#N)=C2\Oc3c(ccc4ccccc34)C2=O)cc1
InChIInChI=1S/C21H13NO3/c1-24-15-9-6-14(7-10-15)18(12-22)21-19(23)17-11-8-13-4-2-3-5-16(13)20(17)25-21/h2-11H,1H3/b21-18-
InChIKeyNENKQCLBWJNCRX-UZYVYHOESA-N
MW327.34 g/mol
LogP4.36
Rot. Bonds2

About (2E)-2-(4-methoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile

(2E)-2-(4-methoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile (PubChem CID 177256317) has the molecular formula C21H13NO3 and a molecular weight of 327.34 g/mol. Its IUPAC name is (2E)-2-(4-methoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-(4-methoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile
PubChem CID177256317
Molecular FormulaC21H13NO3
Molecular Weight327.34 g/mol
Exact Mass327.09
IUPAC Name(2E)-2-(4-methoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile
SMILESCOc1ccc(/C(C#N)=C2\Oc3c(ccc4ccccc34)C2=O)cc1
InChIInChI=1S/C21H13NO3/c1-24-15-9-6-14(7-10-15)18(12-22)21-19(23)17-11-8-13-4-2-3-5-16(13)20(17)25-21/h2-11H,1H3/b21-18-
InChIKeyNENKQCLBWJNCRX-UZYVYHOESA-N
XLogP4.36
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-(3,4-dimethoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile
CID 177256342
17-methoxypentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-one
CID 11243834
(2Z)-2-[(4Z)-4-hydroxyiminonaphthalen-1-ylidene]-2-(4-methoxyphenyl)acetonitrile
CID 6514025
9-methoxy-11H-benzo[a]fluorene
CID 13401823
1-(4-methoxyphenyl)-4-naphthalen-1-ylbutane-1,4-dione
CID 14529191
(4R)-2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 700282
[2-(4-methoxyphenyl)-2-oxoethyl] anthracene-9-carboxylate
CID 7786608
2,3-dimethoxyphenanthrene-1,4-dione
CID 14003225
1-(4-methoxyphenyl)-2-naphthalen-1-yloxyethanone
CID 896643
(2Z)-6-methoxy-2-(naphthalen-1-ylmethylidene)-1-benzofuran-3-one
CID 5378595
2-(1,3-dithian-2-ylidene)-2-(4-methoxyphenyl)acetonitrile
CID 132561882
cyclohexanone;2-cyclohexylidene-2-(4-methoxyphenyl)acetonitrile;2-(4-methoxyphenyl)acetonitrile
CID 160949660

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(4-methoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile?
The IUPAC name of (2E)-2-(4-methoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile (CID 177256317) is (2E)-2-(4-methoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-(4-methoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-(4-methoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile is COc1ccc(/C(C#N)=C2\Oc3c(ccc4ccccc34)C2=O)cc1.
What is the InChIKey of (2E)-2-(4-methoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile?
The InChIKey is NENKQCLBWJNCRX-UZYVYHOESA-N. The full InChI is InChI=1S/C21H13NO3/c1-24-15-9-6-14(7-10-15)18(12-22)21-19(23)17-11-8-13-4-2-3-5-16(13)20(17)25-21/h2-11H,1H3/b21-18-.
What are the key properties of (2E)-2-(4-methoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile?
(2E)-2-(4-methoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile has a molecular weight of 327.34 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(4-methoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile is sourced from PubChem (CID 177256317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).