(2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile

C31H26N4O3 — CID 59911660

About (2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile

(2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 59911660) has the molecular formula C31H26N4O3 and a molecular weight of 502.57 g/mol. Its IUPAC name is (2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 59911660
• Molecular Formula: C31H26N4O3
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.20
• IUPAC Name: (2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(C)C)cc2)OC(/C=C/c2cc3ccc(N(C)C)cc3oc2=O)=C1
• InChI: InChI=1S/C31H26N4O3/c1-33-29(20-32)24-17-27(14-8-21-6-11-25(12-7-21)34(2)3)37-28(18-24)15-10-23-16-22-9-13-26(35(4)5)19-30(22)38-31(23)36/h6-19H,2-5H3/b14-8+,15-10+,29-24+
• InChIKey: BVFNQVZCGZDSQE-GOUGGUAQSA-N
• XLogP: 6.15
• TPSA: 74.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile (CID 59911660) is (2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(C)C)cc2)OC(/C=C/c2cc3ccc(N(C)C)cc3oc2=O)=C1.

What is the InChIKey of (2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?

The InChIKey is BVFNQVZCGZDSQE-GOUGGUAQSA-N. The full InChI is InChI=1S/C31H26N4O3/c1-33-29(20-32)24-17-27(14-8-21-6-11-25(12-7-21)34(2)3)37-28(18-24)15-10-23-16-22-9-13-26(35(4)5)19-30(22)38-31(23)36/h6-19H,2-5H3/b14-8+,15-10+,29-24+.

What are the key properties of (2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?

(2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 502.57 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 59911660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).