2-[(2Z)-3-oxo-2-[[2-(2,4,6-trimethylphenyl)furo[2,3-d][1,3]oxazol-5-yl]methylidene]inden-1-ylidene]propanedinitrile

C27H17N3O3 — CID 170175196

About 2-[(2Z)-3-oxo-2-[[2-(2,4,6-trimethylphenyl)furo[2,3-d][1,3]oxazol-5-yl]methylidene]inden-1-ylidene]propanedinitrile

2-[(2Z)-3-oxo-2-[[2-(2,4,6-trimethylphenyl)furo[2,3-d][1,3]oxazol-5-yl]methylidene]inden-1-ylidene]propanedinitrile (PubChem CID 170175196) has the molecular formula C27H17N3O3 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-[(2Z)-3-oxo-2-[[2-(2,4,6-trimethylphenyl)furo[2,3-d][1,3]oxazol-5-yl]methylidene]inden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2Z)-3-oxo-2-[[2-(2,4,6-trimethylphenyl)furo[2,3-d][1,3]oxazol-5-yl]methylidene]inden-1-ylidene]propanedinitrile
• PubChem CID: 170175196
• Molecular Formula: C27H17N3O3
• Molecular Weight: 431.45 g/mol
• Exact Mass: 431.13
• IUPAC Name: 2-[(2Z)-3-oxo-2-[[2-(2,4,6-trimethylphenyl)furo[2,3-d][1,3]oxazol-5-yl]methylidene]inden-1-ylidene]propanedinitrile
• SMILES: Cc1cc(C)c(-c2nc3oc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)cc3o2)c(C)c1
• InChI: InChI=1S/C27H17N3O3/c1-14-8-15(2)23(16(3)9-14)27-30-26-22(33-27)11-18(32-26)10-21-24(17(12-28)13-29)19-6-4-5-7-20(19)25(21)31/h4-11H,1-3H3/b21-10-
• InChIKey: UGSIWVCQRXSMBK-FBHDLOMBSA-N
• XLogP: 6.09
• TPSA: 103.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.45
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-3-oxo-2-[[2-(2,4,6-trimethylphenyl)furo[2,3-d][1,3]oxazol-5-yl]methylidene]inden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2Z)-3-oxo-2-[[2-(2,4,6-trimethylphenyl)furo[2,3-d][1,3]oxazol-5-yl]methylidene]inden-1-ylidene]propanedinitrile (CID 170175196) is 2-[(2Z)-3-oxo-2-[[2-(2,4,6-trimethylphenyl)furo[2,3-d][1,3]oxazol-5-yl]methylidene]inden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2Z)-3-oxo-2-[[2-(2,4,6-trimethylphenyl)furo[2,3-d][1,3]oxazol-5-yl]methylidene]inden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2Z)-3-oxo-2-[[2-(2,4,6-trimethylphenyl)furo[2,3-d][1,3]oxazol-5-yl]methylidene]inden-1-ylidene]propanedinitrile is Cc1cc(C)c(-c2nc3oc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)cc3o2)c(C)c1.

What is the InChIKey of 2-[(2Z)-3-oxo-2-[[2-(2,4,6-trimethylphenyl)furo[2,3-d][1,3]oxazol-5-yl]methylidene]inden-1-ylidene]propanedinitrile?

The InChIKey is UGSIWVCQRXSMBK-FBHDLOMBSA-N. The full InChI is InChI=1S/C27H17N3O3/c1-14-8-15(2)23(16(3)9-14)27-30-26-22(33-27)11-18(32-26)10-21-24(17(12-28)13-29)19-6-4-5-7-20(19)25(21)31/h4-11H,1-3H3/b21-10-.

What are the key properties of 2-[(2Z)-3-oxo-2-[[2-(2,4,6-trimethylphenyl)furo[2,3-d][1,3]oxazol-5-yl]methylidene]inden-1-ylidene]propanedinitrile?

2-[(2Z)-3-oxo-2-[[2-(2,4,6-trimethylphenyl)furo[2,3-d][1,3]oxazol-5-yl]methylidene]inden-1-ylidene]propanedinitrile has a molecular weight of 431.45 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-3-oxo-2-[[2-(2,4,6-trimethylphenyl)furo[2,3-d][1,3]oxazol-5-yl]methylidene]inden-1-ylidene]propanedinitrile is sourced from PubChem (CID 170175196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).