2-[[4-[(2-cyano-3-oxo-3-phenylpropylidene)amino]phenyl]iminomethyl]-3-oxo-3-phenylpropanenitrile

C26H18N4O2 — CID 102482821

IUPAC2-[[4-[(2-cyano-3-oxo-3-phenylpropylidene)amino]phenyl]iminomethyl]-3-oxo-3-phenylpropanenitrile
SMILESN#CC(/C=N/c1ccc(/N=C/C(C#N)C(=O)c2ccccc2)cc1)C(=O)c1ccccc1
InChIInChI=1S/C26H18N4O2/c27-15-21(25(31)19-7-3-1-4-8-19)17-29-23-11-13-24(14-12-23)30-18-22(16-28)26(32)20-9-5-2-6-10-20/h1-14,17-18,21-22H/b29-17+,30-18+
InChIKeyHAZGFQBKLIWDPJ-YAGSLNJISA-N
MW418.46 g/mol
LogP5.14
Rot. Bonds8

About 2-[[4-[(2-cyano-3-oxo-3-phenylpropylidene)amino]phenyl]iminomethyl]-3-oxo-3-phenylpropanenitrile

2-[[4-[(2-cyano-3-oxo-3-phenylpropylidene)amino]phenyl]iminomethyl]-3-oxo-3-phenylpropanenitrile (PubChem CID 102482821) has the molecular formula C26H18N4O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-[[4-[(2-cyano-3-oxo-3-phenylpropylidene)amino]phenyl]iminomethyl]-3-oxo-3-phenylpropanenitrile.

Molecular Properties

Compound Name2-[[4-[(2-cyano-3-oxo-3-phenylpropylidene)amino]phenyl]iminomethyl]-3-oxo-3-phenylpropanenitrile
PubChem CID102482821
Molecular FormulaC26H18N4O2
Molecular Weight418.46 g/mol
Exact Mass418.14
IUPAC Name2-[[4-[(2-cyano-3-oxo-3-phenylpropylidene)amino]phenyl]iminomethyl]-3-oxo-3-phenylpropanenitrile
SMILESN#CC(/C=N/c1ccc(/N=C/C(C#N)C(=O)c2ccccc2)cc1)C(=O)c1ccccc1
InChIInChI=1S/C26H18N4O2/c27-15-21(25(31)19-7-3-1-4-8-19)17-29-23-11-13-24(14-12-23)30-18-22(16-28)26(32)20-9-5-2-6-10-20/h1-14,17-18,21-22H/b29-17+,30-18+
InChIKeyHAZGFQBKLIWDPJ-YAGSLNJISA-N
XLogP5.14
TPSA106.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-cyano-3-oxo-3-phenylpropylidene)amino]phenyl]iminomethyl]-3-oxo-3-phenylpropanenitrile?
The IUPAC name of 2-[[4-[(2-cyano-3-oxo-3-phenylpropylidene)amino]phenyl]iminomethyl]-3-oxo-3-phenylpropanenitrile (CID 102482821) is 2-[[4-[(2-cyano-3-oxo-3-phenylpropylidene)amino]phenyl]iminomethyl]-3-oxo-3-phenylpropanenitrile.
What is the SMILES notation for 2-[[4-[(2-cyano-3-oxo-3-phenylpropylidene)amino]phenyl]iminomethyl]-3-oxo-3-phenylpropanenitrile?
The canonical SMILES for 2-[[4-[(2-cyano-3-oxo-3-phenylpropylidene)amino]phenyl]iminomethyl]-3-oxo-3-phenylpropanenitrile is N#CC(/C=N/c1ccc(/N=C/C(C#N)C(=O)c2ccccc2)cc1)C(=O)c1ccccc1.
What is the InChIKey of 2-[[4-[(2-cyano-3-oxo-3-phenylpropylidene)amino]phenyl]iminomethyl]-3-oxo-3-phenylpropanenitrile?
The InChIKey is HAZGFQBKLIWDPJ-YAGSLNJISA-N. The full InChI is InChI=1S/C26H18N4O2/c27-15-21(25(31)19-7-3-1-4-8-19)17-29-23-11-13-24(14-12-23)30-18-22(16-28)26(32)20-9-5-2-6-10-20/h1-14,17-18,21-22H/b29-17+,30-18+.
What are the key properties of 2-[[4-[(2-cyano-3-oxo-3-phenylpropylidene)amino]phenyl]iminomethyl]-3-oxo-3-phenylpropanenitrile?
2-[[4-[(2-cyano-3-oxo-3-phenylpropylidene)amino]phenyl]iminomethyl]-3-oxo-3-phenylpropanenitrile has a molecular weight of 418.46 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-cyano-3-oxo-3-phenylpropylidene)amino]phenyl]iminomethyl]-3-oxo-3-phenylpropanenitrile is sourced from PubChem (CID 102482821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).