2-[(2Z)-5,7-difluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)-3-oxoinden-1-ylidene]propanedinitrile

C24H9F2N3O2 — CID 174300717

About 2-[(2Z)-5,7-difluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-5,7-difluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 174300717) has the molecular formula C24H9F2N3O2 and a molecular weight of 409.35 g/mol. Its IUPAC name is 2-[(2Z)-5,7-difluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2Z)-5,7-difluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 174300717
• Molecular Formula: C24H9F2N3O2
• Molecular Weight: 409.35 g/mol
• Exact Mass: 409.07
• IUPAC Name: 2-[(2Z)-5,7-difluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: N#CC(C#N)=C1/C(=C2/c3cccnc3-c3c(O)cccc32)C(=O)c2cc(F)cc(F)c21
• InChI: InChI=1S/C24H9F2N3O2/c25-12-7-15-20(16(26)8-12)18(11(9-27)10-28)22(24(15)31)19-13-3-1-5-17(30)21(13)23-14(19)4-2-6-29-23/h1-8,30H/b22-19-
• InChIKey: VBSDTXXMNBJXKF-QOCHGBHMSA-N
• XLogP: 4.54
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.35
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-5,7-difluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2Z)-5,7-difluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)-3-oxoinden-1-ylidene]propanedinitrile (CID 174300717) is 2-[(2Z)-5,7-difluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2Z)-5,7-difluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2Z)-5,7-difluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)-3-oxoinden-1-ylidene]propanedinitrile is N#CC(C#N)=C1/C(=C2/c3cccnc3-c3c(O)cccc32)C(=O)c2cc(F)cc(F)c21.

What is the InChIKey of 2-[(2Z)-5,7-difluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is VBSDTXXMNBJXKF-QOCHGBHMSA-N. The full InChI is InChI=1S/C24H9F2N3O2/c25-12-7-15-20(16(26)8-12)18(11(9-27)10-28)22(24(15)31)19-13-3-1-5-17(30)21(13)23-14(19)4-2-6-29-23/h1-8,30H/b22-19-.

What are the key properties of 2-[(2Z)-5,7-difluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)-3-oxoinden-1-ylidene]propanedinitrile?

2-[(2Z)-5,7-difluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 409.35 g/mol, XLogP of 4.54, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-5,7-difluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 174300717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).