(5Z)-2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile

C27H19Cl2IN4O2 — CID 11838825

About (5Z)-2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile

(5Z)-2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile (PubChem CID 11838825) has the molecular formula C27H19Cl2IN4O2 and a molecular weight of 629.29 g/mol. Its IUPAC name is (5Z)-2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile.

Molecular Properties

• Compound Name: (5Z)-2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
• PubChem CID: 11838825
• Molecular Formula: C27H19Cl2IN4O2
• Molecular Weight: 629.29 g/mol
• Exact Mass: 627.99
• IUPAC Name: (5Z)-2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
• SMILES: COc1cc(/C=C2/C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)cc(I)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H19Cl2IN4O2/c1-13-18(24-14(2)20(11-32)27(33)34-25(24)19(13)10-31)6-15-7-22(30)26(23(8-15)35-3)36-12-16-4-5-17(28)9-21(16)29/h4-9H,12H2,1-3H3,(H2,33,34)/b18-6-
• InChIKey: MHXVFXUHIHHZHE-FXBPXSCXSA-N
• XLogP: 7.19
• TPSA: 104.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.29
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_B(7)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?

The IUPAC name of (5Z)-2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile (CID 11838825) is (5Z)-2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile.

What is the SMILES notation for (5Z)-2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?

The canonical SMILES for (5Z)-2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is COc1cc(/C=C2/C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)cc(I)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of (5Z)-2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?

The InChIKey is MHXVFXUHIHHZHE-FXBPXSCXSA-N. The full InChI is InChI=1S/C27H19Cl2IN4O2/c1-13-18(24-14(2)20(11-32)27(33)34-25(24)19(13)10-31)6-15-7-22(30)26(23(8-15)35-3)36-12-16-4-5-17(28)9-21(16)29/h4-9H,12H2,1-3H3,(H2,33,34)/b18-6-.

What are the key properties of (5Z)-2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?

(5Z)-2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile has a molecular weight of 629.29 g/mol, XLogP of 7.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-amino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is sourced from PubChem (CID 11838825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).