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

C22H17IN4O4 — CID 124581288

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

2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid (PubChem CID 124581288) has the molecular formula C22H17IN4O4 and a molecular weight of 528.31 g/mol. Its IUPAC name is 2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid
• PubChem CID: 124581288
• Molecular Formula: C22H17IN4O4
• Molecular Weight: 528.31 g/mol
• Exact Mass: 528.03
• IUPAC Name: 2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid
• SMILES: COc1cc(/C=C2/C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)cc(I)c1OCC(=O)O
• InChI: InChI=1S/C22H17IN4O4/c1-10-13(19-11(2)15(8-25)22(26)27-20(19)14(10)7-24)4-12-5-16(23)21(17(6-12)30-3)31-9-18(28)29/h4-6H,9H2,1-3H3,(H2,26,27)(H,28,29)/b13-4-
• InChIKey: VDEXCKPBCPYTLE-PQMHYQBVSA-N
• XLogP: 3.77
• TPSA: 142.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.31
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid (CID 124581288) is 2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid.

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

The canonical SMILES for 2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid is COc1cc(/C=C2/C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)cc(I)c1OCC(=O)O.

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

The InChIKey is VDEXCKPBCPYTLE-PQMHYQBVSA-N. The full InChI is InChI=1S/C22H17IN4O4/c1-10-13(19-11(2)15(8-25)22(26)27-20(19)14(10)7-24)4-12-5-16(23)21(17(6-12)30-3)31-9-18(28)29/h4-6H,9H2,1-3H3,(H2,26,27)(H,28,29)/b13-4-.

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

2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid has a molecular weight of 528.31 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 124581288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).