2-[5-(2-chloro-4-methylphenyl)-3-cyano-4-[(E,3E)-3-[3-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile

C39H39ClN4O — CID 163610154

IUPAC2-[5-(2-chloro-4-methylphenyl)-3-cyano-4-[(E,3E)-3-[3-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile
SMILESCCN(CC)c1ccc(/C=C/C2=C/C(=C/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)c3ccc(C)cc3Cl)CC(C)(C)C2)cc1
InChIInChI=1S/C39H39ClN4O/c1-7-44(8-2)32-17-15-28(16-18-32)13-14-30-21-29(22-38(4,5)23-30)10-9-11-34-33(26-43)37(31(24-41)25-42)45-39(34,6)35-19-12-27(3)20-36(35)40/h9-21H,7-8,22-23H2,1-6H3/b11-9+,14-13+,29-10-
InChIKeyHFFGBMPDKJGOCU-NQXIHHQQSA-N
MW615.22 g/mol
LogP9.80
Rot. Bonds8

About 2-[5-(2-chloro-4-methylphenyl)-3-cyano-4-[(E,3E)-3-[3-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile

2-[5-(2-chloro-4-methylphenyl)-3-cyano-4-[(E,3E)-3-[3-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile (PubChem CID 163610154) has the molecular formula C39H39ClN4O and a molecular weight of 615.22 g/mol. Its IUPAC name is 2-[5-(2-chloro-4-methylphenyl)-3-cyano-4-[(E,3E)-3-[3-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5-(2-chloro-4-methylphenyl)-3-cyano-4-[(E,3E)-3-[3-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile
PubChem CID163610154
Molecular FormulaC39H39ClN4O
Molecular Weight615.22 g/mol
Exact Mass614.28
IUPAC Name2-[5-(2-chloro-4-methylphenyl)-3-cyano-4-[(E,3E)-3-[3-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile
SMILESCCN(CC)c1ccc(/C=C/C2=C/C(=C/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)c3ccc(C)cc3Cl)CC(C)(C)C2)cc1
InChIInChI=1S/C39H39ClN4O/c1-7-44(8-2)32-17-15-28(16-18-32)13-14-30-21-29(22-38(4,5)23-30)10-9-11-34-33(26-43)37(31(24-41)25-42)45-39(34,6)35-19-12-27(3)20-36(35)40/h9-21H,7-8,22-23H2,1-6H3/b11-9+,14-13+,29-10-
InChIKeyHFFGBMPDKJGOCU-NQXIHHQQSA-N
XLogP9.80
TPSA83.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.22
LogP ≤ 59.80
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'}

Analyze 2-[5-(2-chloro-4-methylphenyl)-3-cyano-4-[(E,3E)-3-[3-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chloro-4-methylphenyl)-3-cyano-4-[(E,3E)-3-[3-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[5-(2-chloro-4-methylphenyl)-3-cyano-4-[(E,3E)-3-[3-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile (CID 163610154) is 2-[5-(2-chloro-4-methylphenyl)-3-cyano-4-[(E,3E)-3-[3-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5-(2-chloro-4-methylphenyl)-3-cyano-4-[(E,3E)-3-[3-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[5-(2-chloro-4-methylphenyl)-3-cyano-4-[(E,3E)-3-[3-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile is CCN(CC)c1ccc(/C=C/C2=C/C(=C/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)c3ccc(C)cc3Cl)CC(C)(C)C2)cc1.
What is the InChIKey of 2-[5-(2-chloro-4-methylphenyl)-3-cyano-4-[(E,3E)-3-[3-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile?
The InChIKey is HFFGBMPDKJGOCU-NQXIHHQQSA-N. The full InChI is InChI=1S/C39H39ClN4O/c1-7-44(8-2)32-17-15-28(16-18-32)13-14-30-21-29(22-38(4,5)23-30)10-9-11-34-33(26-43)37(31(24-41)25-42)45-39(34,6)35-19-12-27(3)20-36(35)40/h9-21H,7-8,22-23H2,1-6H3/b11-9+,14-13+,29-10-.
What are the key properties of 2-[5-(2-chloro-4-methylphenyl)-3-cyano-4-[(E,3E)-3-[3-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile?
2-[5-(2-chloro-4-methylphenyl)-3-cyano-4-[(E,3E)-3-[3-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile has a molecular weight of 615.22 g/mol, XLogP of 9.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chloro-4-methylphenyl)-3-cyano-4-[(E,3E)-3-[3-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-methylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 163610154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).