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

C22H15NO4 — CID 177256342

IUPAC(2E)-2-(3,4-dimethoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile
SMILESCOc1ccc(/C(C#N)=C2\Oc3c(ccc4ccccc34)C2=O)cc1OC
InChIInChI=1S/C22H15NO4/c1-25-18-10-8-14(11-19(18)26-2)17(12-23)22-20(24)16-9-7-13-5-3-4-6-15(13)21(16)27-22/h3-11H,1-2H3/b22-17-
InChIKeyFJLCSEKOYPLSPJ-XLNRJJMWSA-N
MW357.37 g/mol
LogP4.37
Rot. Bonds3

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

(2E)-2-(3,4-dimethoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile (PubChem CID 177256342) has the molecular formula C22H15NO4 and a molecular weight of 357.37 g/mol. Its IUPAC name is (2E)-2-(3,4-dimethoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-(3,4-dimethoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile
PubChem CID177256342
Molecular FormulaC22H15NO4
Molecular Weight357.37 g/mol
Exact Mass357.10
IUPAC Name(2E)-2-(3,4-dimethoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile
SMILESCOc1ccc(/C(C#N)=C2\Oc3c(ccc4ccccc34)C2=O)cc1OC
InChIInChI=1S/C22H15NO4/c1-25-18-10-8-14(11-19(18)26-2)17(12-23)22-20(24)16-9-7-13-5-3-4-6-15(13)21(16)27-22/h3-11H,1-2H3/b22-17-
InChIKeyFJLCSEKOYPLSPJ-XLNRJJMWSA-N
XLogP4.37
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile
CID 177256317
2-(3,4-dimethoxyphenyl)benzo[f]chromen-3-one
CID 747847
3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile
CID 54525996
2-(3,4-dimethoxyphenyl)-4-(1-hydroxynaphthalen-2-yl)-4-oxobutanenitrile
CID 177256341
(3,4-dimethoxyphenyl)-naphthalen-1-ylmethanone;(Z)-3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile
CID 67614321
(3-oxobenzo[f]chromen-1-yl)methyl 3-methoxy-4-propoxybenzoate
CID 5239294
1-[(2-methoxyphenoxy)methyl]benzo[f]chromen-3-one
CID 7834384
6,13-bis[bis(3,4-dimethoxyphenyl)methylidene]pentacene
CID 156694270
1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione
CID 70880614
4-[(2-methoxynaphthalen-1-yl)methoxy]benzene-1,2-dicarbonitrile
CID 71367616
13-(3,4-dimethoxybenzoyl)-2-oxa-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione
CID 132600532
[2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride
CID 16740542

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3,4-dimethoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile?
The IUPAC name of (2E)-2-(3,4-dimethoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile (CID 177256342) is (2E)-2-(3,4-dimethoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-(3,4-dimethoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-(3,4-dimethoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile is COc1ccc(/C(C#N)=C2\Oc3c(ccc4ccccc34)C2=O)cc1OC.
What is the InChIKey of (2E)-2-(3,4-dimethoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile?
The InChIKey is FJLCSEKOYPLSPJ-XLNRJJMWSA-N. The full InChI is InChI=1S/C22H15NO4/c1-25-18-10-8-14(11-19(18)26-2)17(12-23)22-20(24)16-9-7-13-5-3-4-6-15(13)21(16)27-22/h3-11H,1-2H3/b22-17-.
What are the key properties of (2E)-2-(3,4-dimethoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile?
(2E)-2-(3,4-dimethoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile has a molecular weight of 357.37 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3,4-dimethoxyphenyl)-2-(3-oxobenzo[g][1]benzofuran-2-ylidene)acetonitrile is sourced from PubChem (CID 177256342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).