4-[[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid

C28H22N4O4 — CID 1009425

About 4-[[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid

4-[[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 1009425) has the molecular formula C28H22N4O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is 4-[[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 1009425
• Molecular Formula: C28H22N4O4
• Molecular Weight: 478.51 g/mol
• Exact Mass: 478.16
• IUPAC Name: 4-[[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
• SMILES: COc1cc(C=C2C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)ccc1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C28H22N4O4/c1-15-20(25-16(2)22(13-30)27(31)32-26(25)21(15)12-29)10-18-6-9-23(24(11-18)35-3)36-14-17-4-7-19(8-5-17)28(33)34/h4-11H,14H2,1-3H3,(H2,31,32)(H,33,34)
• InChIKey: WXIHRGOLZYIVHD-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 142.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.51
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid (CID 1009425) is 4-[[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid is COc1cc(C=C2C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)ccc1OCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid?

The InChIKey is WXIHRGOLZYIVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O4/c1-15-20(25-16(2)22(13-30)27(31)32-26(25)21(15)12-29)10-18-6-9-23(24(11-18)35-3)36-14-17-4-7-19(8-5-17)28(33)34/h4-11H,14H2,1-3H3,(H2,31,32)(H,33,34).

What are the key properties of 4-[[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid?

4-[[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 478.51 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 1009425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).