[4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 2-[4-(4-methylphenoxy)phenoxy]acetate

C32H30N4O5 — CID 75408731

About [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 2-[4-(4-methylphenoxy)phenoxy]acetate

[4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 2-[4-(4-methylphenoxy)phenoxy]acetate (PubChem CID 75408731) has the molecular formula C32H30N4O5 and a molecular weight of 550.62 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 2-[4-(4-methylphenoxy)phenoxy]acetate.

Molecular Properties

• Compound Name: [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 2-[4-(4-methylphenoxy)phenoxy]acetate
• PubChem CID: 75408731
• Molecular Formula: C32H30N4O5
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.22
• IUPAC Name: [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 2-[4-(4-methylphenoxy)phenoxy]acetate
• SMILES: COc1cc(/C=C(/C#N)c2nnc3n2CCCCC3)ccc1OC(=O)COc1ccc(Oc2ccc(C)cc2)cc1
• InChI: InChI=1S/C32H30N4O5/c1-22-7-10-26(11-8-22)40-27-14-12-25(13-15-27)39-21-31(37)41-28-16-9-23(19-29(28)38-2)18-24(20-33)32-35-34-30-6-4-3-5-17-36(30)32/h7-16,18-19H,3-6,17,21H2,1-2H3/b24-18-
• InChIKey: XCHUBBUYXSYOEK-MOHJPFBDSA-N
• XLogP: 6.16
• TPSA: 108.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 2-[4-(4-methylphenoxy)phenoxy]acetate?

The IUPAC name of [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 2-[4-(4-methylphenoxy)phenoxy]acetate (CID 75408731) is [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 2-[4-(4-methylphenoxy)phenoxy]acetate.

What is the SMILES notation for [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 2-[4-(4-methylphenoxy)phenoxy]acetate?

The canonical SMILES for [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 2-[4-(4-methylphenoxy)phenoxy]acetate is COc1cc(/C=C(/C#N)c2nnc3n2CCCCC3)ccc1OC(=O)COc1ccc(Oc2ccc(C)cc2)cc1.

What is the InChIKey of [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 2-[4-(4-methylphenoxy)phenoxy]acetate?

The InChIKey is XCHUBBUYXSYOEK-MOHJPFBDSA-N. The full InChI is InChI=1S/C32H30N4O5/c1-22-7-10-26(11-8-22)40-27-14-12-25(13-15-27)39-21-31(37)41-28-16-9-23(19-29(28)38-2)18-24(20-33)32-35-34-30-6-4-3-5-17-36(30)32/h7-16,18-19H,3-6,17,21H2,1-2H3/b24-18-.

What are the key properties of [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 2-[4-(4-methylphenoxy)phenoxy]acetate?

[4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 2-[4-(4-methylphenoxy)phenoxy]acetate has a molecular weight of 550.62 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 2-[4-(4-methylphenoxy)phenoxy]acetate is sourced from PubChem (CID 75408731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).