2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C28H33F3N4O — CID 11317986

IUPAC2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCCCN(CCCCCC)c1ccc(C2=C(C#N)C(=C(C#N)C#N)OC2(C)C(F)(F)F)cc1
InChIInChI=1S/C28H33F3N4O/c1-4-6-8-10-16-35(17-11-9-7-5-2)23-14-12-21(13-15-23)25-24(20-34)26(22(18-32)19-33)36-27(25,3)28(29,30)31/h12-15H,4-11,16-17H2,1-3H3
InChIKeyGCKPRZQXFFKMBV-UHFFFAOYSA-N
MW498.59 g/mol
LogP7.58
Rot. Bonds12

About 2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 11317986) has the molecular formula C28H33F3N4O and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID11317986
Molecular FormulaC28H33F3N4O
Molecular Weight498.59 g/mol
Exact Mass498.26
IUPAC Name2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCCCN(CCCCCC)c1ccc(C2=C(C#N)C(=C(C#N)C#N)OC2(C)C(F)(F)F)cc1
InChIInChI=1S/C28H33F3N4O/c1-4-6-8-10-16-35(17-11-9-7-5-2)23-14-12-21(13-15-23)25-24(20-34)26(22(18-32)19-33)36-27(25,3)28(29,30)31/h12-15H,4-11,16-17H2,1-3H3
InChIKeyGCKPRZQXFFKMBV-UHFFFAOYSA-N
XLogP7.58
TPSA83.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 11317986) is 2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCCCCCN(CCCCCC)c1ccc(C2=C(C#N)C(=C(C#N)C#N)OC2(C)C(F)(F)F)cc1.
What is the InChIKey of 2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is GCKPRZQXFFKMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O/c1-4-6-8-10-16-35(17-11-9-7-5-2)23-14-12-21(13-15-23)25-24(20-34)26(22(18-32)19-33)36-27(25,3)28(29,30)31/h12-15H,4-11,16-17H2,1-3H3.
What are the key properties of 2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 498.59 g/mol, XLogP of 7.58, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 11317986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).