2-[(E)-3-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)prop-2-enylidene]propanedinitrile

C27H20N2O — CID 35793428

IUPAC2-[(E)-3-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=C/C=C/C1=C2OC(c3ccccc3)=CC(c3ccccc3)=C2CCC1
InChIInChI=1S/C27H20N2O/c28-18-20(19-29)9-7-14-23-15-8-16-24-25(21-10-3-1-4-11-21)17-26(30-27(23)24)22-12-5-2-6-13-22/h1-7,9-14,17H,8,15-16H2/b14-7+
InChIKeyHCQJGPBMJSVZOT-VGOFMYFVSA-N
MW388.47 g/mol
LogP6.48
Rot. Bonds4

About 2-[(E)-3-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)prop-2-enylidene]propanedinitrile

2-[(E)-3-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)prop-2-enylidene]propanedinitrile (PubChem CID 35793428) has the molecular formula C27H20N2O and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[(E)-3-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-3-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)prop-2-enylidene]propanedinitrile
PubChem CID35793428
Molecular FormulaC27H20N2O
Molecular Weight388.47 g/mol
Exact Mass388.16
IUPAC Name2-[(E)-3-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=C/C=C/C1=C2OC(c3ccccc3)=CC(c3ccccc3)=C2CCC1
InChIInChI=1S/C27H20N2O/c28-18-20(19-29)9-7-14-23-15-8-16-24-25(21-10-3-1-4-11-21)17-26(30-27(23)24)22-12-5-2-6-13-22/h1-7,9-14,17H,8,15-16H2/b14-7+
InChIKeyHCQJGPBMJSVZOT-VGOFMYFVSA-N
XLogP6.48
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-3-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)prop-2-enylidene]propanedinitrile (CID 35793428) is 2-[(E)-3-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-3-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-3-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)prop-2-enylidene]propanedinitrile is N#CC(C#N)=C/C=C/C1=C2OC(c3ccccc3)=CC(c3ccccc3)=C2CCC1.
What is the InChIKey of 2-[(E)-3-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)prop-2-enylidene]propanedinitrile?
The InChIKey is HCQJGPBMJSVZOT-VGOFMYFVSA-N. The full InChI is InChI=1S/C27H20N2O/c28-18-20(19-29)9-7-14-23-15-8-16-24-25(21-10-3-1-4-11-21)17-26(30-27(23)24)22-12-5-2-6-13-22/h1-7,9-14,17H,8,15-16H2/b14-7+.
What are the key properties of 2-[(E)-3-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)prop-2-enylidene]propanedinitrile?
2-[(E)-3-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)prop-2-enylidene]propanedinitrile has a molecular weight of 388.47 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 35793428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).