2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9-[(3Z)-2-methylidenehexa-3,5-dienyl]carbazole-4-carbonitrile

C26H23N3O2 — CID 145261859

About 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9-[(3Z)-2-methylidenehexa-3,5-dienyl]carbazole-4-carbonitrile

2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9-[(3Z)-2-methylidenehexa-3,5-dienyl]carbazole-4-carbonitrile (PubChem CID 145261859) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9-[(3Z)-2-methylidenehexa-3,5-dienyl]carbazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9-[(3Z)-2-methylidenehexa-3,5-dienyl]carbazole-4-carbonitrile
• PubChem CID: 145261859
• Molecular Formula: C26H23N3O2
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.18
• IUPAC Name: 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9-[(3Z)-2-methylidenehexa-3,5-dienyl]carbazole-4-carbonitrile
• SMILES: C=C/C=C\C(=C)Cn1c2ccc(OC)cc2c2c(C#N)cc(-c3c(C)noc3C)cc21
• InChI: InChI=1S/C26H23N3O2/c1-6-7-8-16(2)15-29-23-10-9-21(30-5)13-22(23)26-20(14-27)11-19(12-24(26)29)25-17(3)28-31-18(25)4/h6-13H,1-2,15H2,3-5H3/b8-7-
• InChIKey: OGTQEATWOXCMPS-FPLPWBNLSA-N
• XLogP: 6.25
• TPSA: 63.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9-[(3Z)-2-methylidenehexa-3,5-dienyl]carbazole-4-carbonitrile?

The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9-[(3Z)-2-methylidenehexa-3,5-dienyl]carbazole-4-carbonitrile (CID 145261859) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9-[(3Z)-2-methylidenehexa-3,5-dienyl]carbazole-4-carbonitrile.

What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9-[(3Z)-2-methylidenehexa-3,5-dienyl]carbazole-4-carbonitrile?

The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9-[(3Z)-2-methylidenehexa-3,5-dienyl]carbazole-4-carbonitrile is C=C/C=C\C(=C)Cn1c2ccc(OC)cc2c2c(C#N)cc(-c3c(C)noc3C)cc21.

What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9-[(3Z)-2-methylidenehexa-3,5-dienyl]carbazole-4-carbonitrile?

The InChIKey is OGTQEATWOXCMPS-FPLPWBNLSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-6-7-8-16(2)15-29-23-10-9-21(30-5)13-22(23)26-20(14-27)11-19(12-24(26)29)25-17(3)28-31-18(25)4/h6-13H,1-2,15H2,3-5H3/b8-7-.

What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9-[(3Z)-2-methylidenehexa-3,5-dienyl]carbazole-4-carbonitrile?

2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9-[(3Z)-2-methylidenehexa-3,5-dienyl]carbazole-4-carbonitrile has a molecular weight of 409.49 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9-[(3Z)-2-methylidenehexa-3,5-dienyl]carbazole-4-carbonitrile is sourced from PubChem (CID 145261859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).