2-[3-cyano-5-(2,4-difluorophenyl)-4-[3-[3-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile

C37H34F2N4O — CID 123890205

IUPAC2-[3-cyano-5-(2,4-difluorophenyl)-4-[3-[3-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile
SMILESCCN(C)c1ccc(C=CC2=CC(=CC=CC3=C(C#N)C(=C(C#N)C#N)OC3(C)c3ccc(F)cc3F)CC(C)(C)C2)cc1
InChIInChI=1S/C37H34F2N4O/c1-6-43(5)30-15-12-25(13-16-30)10-11-27-18-26(20-36(2,3)21-27)8-7-9-32-31(24-42)35(28(22-40)23-41)44-37(32,4)33-17-14-29(38)19-34(33)39/h7-19H,6,20-21H2,1-5H3
InChIKeyKAGPPMBFKLWWCO-UHFFFAOYSA-N
MW588.70 g/mol
LogP8.73
Rot. Bonds7

About 2-[3-cyano-5-(2,4-difluorophenyl)-4-[3-[3-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile

2-[3-cyano-5-(2,4-difluorophenyl)-4-[3-[3-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile (PubChem CID 123890205) has the molecular formula C37H34F2N4O and a molecular weight of 588.70 g/mol. Its IUPAC name is 2-[3-cyano-5-(2,4-difluorophenyl)-4-[3-[3-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-5-(2,4-difluorophenyl)-4-[3-[3-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile
PubChem CID123890205
Molecular FormulaC37H34F2N4O
Molecular Weight588.70 g/mol
Exact Mass588.27
IUPAC Name2-[3-cyano-5-(2,4-difluorophenyl)-4-[3-[3-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile
SMILESCCN(C)c1ccc(C=CC2=CC(=CC=CC3=C(C#N)C(=C(C#N)C#N)OC3(C)c3ccc(F)cc3F)CC(C)(C)C2)cc1
InChIInChI=1S/C37H34F2N4O/c1-6-43(5)30-15-12-25(13-16-30)10-11-27-18-26(20-36(2,3)21-27)8-7-9-32-31(24-42)35(28(22-40)23-41)44-37(32,4)33-17-14-29(38)19-34(33)39/h7-19H,6,20-21H2,1-5H3
InChIKeyKAGPPMBFKLWWCO-UHFFFAOYSA-N
XLogP8.73
TPSA83.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 58.73
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-5-(2,4-difluorophenyl)-4-[3-[3-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-5-(2,4-difluorophenyl)-4-[3-[3-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile (CID 123890205) is 2-[3-cyano-5-(2,4-difluorophenyl)-4-[3-[3-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-5-(2,4-difluorophenyl)-4-[3-[3-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-5-(2,4-difluorophenyl)-4-[3-[3-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile is CCN(C)c1ccc(C=CC2=CC(=CC=CC3=C(C#N)C(=C(C#N)C#N)OC3(C)c3ccc(F)cc3F)CC(C)(C)C2)cc1.
What is the InChIKey of 2-[3-cyano-5-(2,4-difluorophenyl)-4-[3-[3-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile?
The InChIKey is KAGPPMBFKLWWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2N4O/c1-6-43(5)30-15-12-25(13-16-30)10-11-27-18-26(20-36(2,3)21-27)8-7-9-32-31(24-42)35(28(22-40)23-41)44-37(32,4)33-17-14-29(38)19-34(33)39/h7-19H,6,20-21H2,1-5H3.
What are the key properties of 2-[3-cyano-5-(2,4-difluorophenyl)-4-[3-[3-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile?
2-[3-cyano-5-(2,4-difluorophenyl)-4-[3-[3-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile has a molecular weight of 588.70 g/mol, XLogP of 8.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-5-(2,4-difluorophenyl)-4-[3-[3-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 123890205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).