2-[[2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]propanedinitrile

C28H22N2O3 — CID 2860275

IUPAC2-[[2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]propanedinitrile
SMILESCOc1ccc(C2=C(C=C(C#N)C#N)C(c3ccccc3C)c3ccccc3O2)cc1OC
InChIInChI=1S/C28H22N2O3/c1-18-8-4-5-9-21(18)27-22-10-6-7-11-24(22)33-28(23(27)14-19(16-29)17-30)20-12-13-25(31-2)26(15-20)32-3/h4-15,27H,1-3H3
InChIKeyNAZFWSLMQRWJOA-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.92
Rot. Bonds5

About 2-[[2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]propanedinitrile

2-[[2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]propanedinitrile (PubChem CID 2860275) has the molecular formula C28H22N2O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]propanedinitrile
PubChem CID2860275
Molecular FormulaC28H22N2O3
Molecular Weight434.50 g/mol
Exact Mass434.16
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]propanedinitrile
SMILESCOc1ccc(C2=C(C=C(C#N)C#N)C(c3ccccc3C)c3ccccc3O2)cc1OC
InChIInChI=1S/C28H22N2O3/c1-18-8-4-5-9-21(18)27-22-10-6-7-11-24(22)33-28(23(27)14-19(16-29)17-30)20-12-13-25(31-2)26(15-20)32-3/h4-15,27H,1-3H3
InChIKeyNAZFWSLMQRWJOA-UHFFFAOYSA-N
XLogP5.92
TPSA75.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Methoxy-4-(o-tolyloxy)benzonitrile
CID 11557752
Riccardin C derivative, 19a
CID 10528213
2-Amino-4-(2,3-dimethoxyphenyl)-7-methoxy-4H-chromen-3-YL cyanide
CID 78738043
2-amino-4-(3,4-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 91972340
2-amino-4-(4-butoxy-3,5-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 168272128
2-amino-4-(3,5-dimethoxy-4-propoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 168273133
2-amino-4-(3,5-dimethoxy-4-pentoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 168275519
2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 168288674
2-amino-4-(3,5-dimethoxy-4-prop-2-enoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 168289060
2-amino-4-(3,5-dimethoxy-4-propan-2-yloxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 168293012
2-Amino-4-(3,4-dimethoxyphenyl)-4H-naphtho[1,2-b]pyran-3-carbonitrile
CID 3116797
3,3-Bis-(3-ethoxy-4-methoxy-phenyl)-acrylonitrile
CID 9863370

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]propanedinitrile (CID 2860275) is 2-[[2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]propanedinitrile is COc1ccc(C2=C(C=C(C#N)C#N)C(c3ccccc3C)c3ccccc3O2)cc1OC.
What is the InChIKey of 2-[[2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]propanedinitrile?
The InChIKey is NAZFWSLMQRWJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O3/c1-18-8-4-5-9-21(18)27-22-10-6-7-11-24(22)33-28(23(27)14-19(16-29)17-30)20-12-13-25(31-2)26(15-20)32-3/h4-15,27H,1-3H3.
What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]propanedinitrile?
2-[[2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]propanedinitrile has a molecular weight of 434.50 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]propanedinitrile is sourced from PubChem (CID 2860275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).