2-[3-cyano-5,5-dimethyl-4-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]furan-2-ylidene]propanedinitrile

C26H18N4O3 — CID 118336833

IUPAC2-[3-cyano-5,5-dimethyl-4-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]furan-2-ylidene]propanedinitrile
SMILESCC1(C)OC(=C(C#N)C#N)C(C#N)=C1/C=C/c1cc2cc3c(cc2oc1=O)C#CCCNC3
InChIInChI=1S/C26H18N4O3/c1-26(2)22(21(14-29)24(33-26)20(12-27)13-28)7-6-17-9-18-10-19-15-30-8-4-3-5-16(19)11-23(18)32-25(17)31/h6-7,9-11,30H,4,8,15H2,1-2H3/b7-6+
InChIKeyLNDCBZGNTGCRMN-VOTSOKGWSA-N
MW434.46 g/mol
LogP3.58
Rot. Bonds2

About 2-[3-cyano-5,5-dimethyl-4-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]furan-2-ylidene]propanedinitrile

2-[3-cyano-5,5-dimethyl-4-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]furan-2-ylidene]propanedinitrile (PubChem CID 118336833) has the molecular formula C26H18N4O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is 2-[3-cyano-5,5-dimethyl-4-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-5,5-dimethyl-4-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]furan-2-ylidene]propanedinitrile
PubChem CID118336833
Molecular FormulaC26H18N4O3
Molecular Weight434.46 g/mol
Exact Mass434.14
IUPAC Name2-[3-cyano-5,5-dimethyl-4-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]furan-2-ylidene]propanedinitrile
SMILESCC1(C)OC(=C(C#N)C#N)C(C#N)=C1/C=C/c1cc2cc3c(cc2oc1=O)C#CCCNC3
InChIInChI=1S/C26H18N4O3/c1-26(2)22(21(14-29)24(33-26)20(12-27)13-28)7-6-17-9-18-10-19-15-30-8-4-3-5-16(19)11-23(18)32-25(17)31/h6-7,9-11,30H,4,8,15H2,1-2H3/b7-6+
InChIKeyLNDCBZGNTGCRMN-VOTSOKGWSA-N
XLogP3.58
TPSA122.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-5,5-dimethyl-4-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-5,5-dimethyl-4-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]furan-2-ylidene]propanedinitrile (CID 118336833) is 2-[3-cyano-5,5-dimethyl-4-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-5,5-dimethyl-4-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-5,5-dimethyl-4-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]furan-2-ylidene]propanedinitrile is CC1(C)OC(=C(C#N)C#N)C(C#N)=C1/C=C/c1cc2cc3c(cc2oc1=O)C#CCCNC3.
What is the InChIKey of 2-[3-cyano-5,5-dimethyl-4-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]furan-2-ylidene]propanedinitrile?
The InChIKey is LNDCBZGNTGCRMN-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H18N4O3/c1-26(2)22(21(14-29)24(33-26)20(12-27)13-28)7-6-17-9-18-10-19-15-30-8-4-3-5-16(19)11-23(18)32-25(17)31/h6-7,9-11,30H,4,8,15H2,1-2H3/b7-6+.
What are the key properties of 2-[3-cyano-5,5-dimethyl-4-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]furan-2-ylidene]propanedinitrile?
2-[3-cyano-5,5-dimethyl-4-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]furan-2-ylidene]propanedinitrile has a molecular weight of 434.46 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-5,5-dimethyl-4-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 118336833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).