2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C28H31F3N4O3 — CID 88549308

IUPAC2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1cc(OC)c(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C(F)(F)F)c(OC)c1
InChIInChI=1S/C28H31F3N4O3/c1-6-8-12-35(13-9-7-2)20-14-24(36-4)21(25(15-20)37-5)10-11-23-22(18-34)26(19(16-32)17-33)38-27(23,3)28(29,30)31/h10-11,14-15H,6-9,12-13H2,1-5H3/b11-10+
InChIKeyWMHCINIHMSAVTF-ZHACJKMWSA-N
MW528.58 g/mol
LogP6.60
Rot. Bonds11

About 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 88549308) has the molecular formula C28H31F3N4O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID88549308
Molecular FormulaC28H31F3N4O3
Molecular Weight528.58 g/mol
Exact Mass528.23
IUPAC Name2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1cc(OC)c(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C(F)(F)F)c(OC)c1
InChIInChI=1S/C28H31F3N4O3/c1-6-8-12-35(13-9-7-2)20-14-24(36-4)21(25(15-20)37-5)10-11-23-22(18-34)26(19(16-32)17-33)38-27(23,3)28(29,30)31/h10-11,14-15H,6-9,12-13H2,1-5H3/b11-10+
InChIKeyWMHCINIHMSAVTF-ZHACJKMWSA-N
XLogP6.60
TPSA102.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 88549308) is 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCCCN(CCCC)c1cc(OC)c(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C(F)(F)F)c(OC)c1.
What is the InChIKey of 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is WMHCINIHMSAVTF-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H31F3N4O3/c1-6-8-12-35(13-9-7-2)20-14-24(36-4)21(25(15-20)37-5)10-11-23-22(18-34)26(19(16-32)17-33)38-27(23,3)28(29,30)31/h10-11,14-15H,6-9,12-13H2,1-5H3/b11-10+.
What are the key properties of 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 528.58 g/mol, XLogP of 6.60, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2,6-dimethoxyphenyl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 88549308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).