(2E)-2-(1-cyanoethylidene)-4-[(1E,3E,5E)-6-[4-(dimethylamino)phenyl]hexa-1,3,5-trienyl]-5-methyl-5-(trifluoromethyl)furan-3-carbonitrile

C24H22F3N3O — CID 88996440

IUPAC(2E)-2-(1-cyanoethylidene)-4-[(1E,3E,5E)-6-[4-(dimethylamino)phenyl]hexa-1,3,5-trienyl]-5-methyl-5-(trifluoromethyl)furan-3-carbonitrile
SMILESC/C(C#N)=C1\OC(C)(C(F)(F)F)C(/C=C/C=C/C=C/c2ccc(N(C)C)cc2)=C1C#N
InChIInChI=1S/C24H22F3N3O/c1-17(15-28)22-20(16-29)21(23(2,31-22)24(25,26)27)10-8-6-5-7-9-18-11-13-19(14-12-18)30(3)4/h5-14H,1-4H3/b6-5+,9-7+,10-8+,22-17+
InChIKeyAYDQMGFYBAGPCU-FIBDRPLTSA-N
MW425.45 g/mol
LogP5.85
Rot. Bonds5

About (2E)-2-(1-cyanoethylidene)-4-[(1E,3E,5E)-6-[4-(dimethylamino)phenyl]hexa-1,3,5-trienyl]-5-methyl-5-(trifluoromethyl)furan-3-carbonitrile

(2E)-2-(1-cyanoethylidene)-4-[(1E,3E,5E)-6-[4-(dimethylamino)phenyl]hexa-1,3,5-trienyl]-5-methyl-5-(trifluoromethyl)furan-3-carbonitrile (PubChem CID 88996440) has the molecular formula C24H22F3N3O and a molecular weight of 425.45 g/mol. Its IUPAC name is (2E)-2-(1-cyanoethylidene)-4-[(1E,3E,5E)-6-[4-(dimethylamino)phenyl]hexa-1,3,5-trienyl]-5-methyl-5-(trifluoromethyl)furan-3-carbonitrile.

Molecular Properties

Compound Name(2E)-2-(1-cyanoethylidene)-4-[(1E,3E,5E)-6-[4-(dimethylamino)phenyl]hexa-1,3,5-trienyl]-5-methyl-5-(trifluoromethyl)furan-3-carbonitrile
PubChem CID88996440
Molecular FormulaC24H22F3N3O
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name(2E)-2-(1-cyanoethylidene)-4-[(1E,3E,5E)-6-[4-(dimethylamino)phenyl]hexa-1,3,5-trienyl]-5-methyl-5-(trifluoromethyl)furan-3-carbonitrile
SMILESC/C(C#N)=C1\OC(C)(C(F)(F)F)C(/C=C/C=C/C=C/c2ccc(N(C)C)cc2)=C1C#N
InChIInChI=1S/C24H22F3N3O/c1-17(15-28)22-20(16-29)21(23(2,31-22)24(25,26)27)10-8-6-5-7-9-18-11-13-19(14-12-18)30(3)4/h5-14H,1-4H3/b6-5+,9-7+,10-8+,22-17+
InChIKeyAYDQMGFYBAGPCU-FIBDRPLTSA-N
XLogP5.85
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.45
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 (2E)-2-(1-cyanoethylidene)-4-[(1E,3E,5E)-6-[4-(dimethylamino)phenyl]hexa-1,3,5-trienyl]-5-methyl-5-(trifluoromethyl)furan-3-carbonitrile?
The IUPAC name of (2E)-2-(1-cyanoethylidene)-4-[(1E,3E,5E)-6-[4-(dimethylamino)phenyl]hexa-1,3,5-trienyl]-5-methyl-5-(trifluoromethyl)furan-3-carbonitrile (CID 88996440) is (2E)-2-(1-cyanoethylidene)-4-[(1E,3E,5E)-6-[4-(dimethylamino)phenyl]hexa-1,3,5-trienyl]-5-methyl-5-(trifluoromethyl)furan-3-carbonitrile.
What is the SMILES notation for (2E)-2-(1-cyanoethylidene)-4-[(1E,3E,5E)-6-[4-(dimethylamino)phenyl]hexa-1,3,5-trienyl]-5-methyl-5-(trifluoromethyl)furan-3-carbonitrile?
The canonical SMILES for (2E)-2-(1-cyanoethylidene)-4-[(1E,3E,5E)-6-[4-(dimethylamino)phenyl]hexa-1,3,5-trienyl]-5-methyl-5-(trifluoromethyl)furan-3-carbonitrile is C/C(C#N)=C1\OC(C)(C(F)(F)F)C(/C=C/C=C/C=C/c2ccc(N(C)C)cc2)=C1C#N.
What is the InChIKey of (2E)-2-(1-cyanoethylidene)-4-[(1E,3E,5E)-6-[4-(dimethylamino)phenyl]hexa-1,3,5-trienyl]-5-methyl-5-(trifluoromethyl)furan-3-carbonitrile?
The InChIKey is AYDQMGFYBAGPCU-FIBDRPLTSA-N. The full InChI is InChI=1S/C24H22F3N3O/c1-17(15-28)22-20(16-29)21(23(2,31-22)24(25,26)27)10-8-6-5-7-9-18-11-13-19(14-12-18)30(3)4/h5-14H,1-4H3/b6-5+,9-7+,10-8+,22-17+.
What are the key properties of (2E)-2-(1-cyanoethylidene)-4-[(1E,3E,5E)-6-[4-(dimethylamino)phenyl]hexa-1,3,5-trienyl]-5-methyl-5-(trifluoromethyl)furan-3-carbonitrile?
(2E)-2-(1-cyanoethylidene)-4-[(1E,3E,5E)-6-[4-(dimethylamino)phenyl]hexa-1,3,5-trienyl]-5-methyl-5-(trifluoromethyl)furan-3-carbonitrile has a molecular weight of 425.45 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-cyanoethylidene)-4-[(1E,3E,5E)-6-[4-(dimethylamino)phenyl]hexa-1,3,5-trienyl]-5-methyl-5-(trifluoromethyl)furan-3-carbonitrile is sourced from PubChem (CID 88996440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).