[(Z)-2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]-1-(2-methyl-5-phenoxyphenyl)ethenyl] formate

C33H28N4O4 — CID 169219872

About [(Z)-2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]-1-(2-methyl-5-phenoxyphenyl)ethenyl] formate

[(Z)-2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]-1-(2-methyl-5-phenoxyphenyl)ethenyl] formate (PubChem CID 169219872) has the molecular formula C33H28N4O4 and a molecular weight of 544.61 g/mol. Its IUPAC name is [(Z)-2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]-1-(2-methyl-5-phenoxyphenyl)ethenyl] formate.

Molecular Properties

• Compound Name: [(Z)-2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]-1-(2-methyl-5-phenoxyphenyl)ethenyl] formate
• PubChem CID: 169219872
• Molecular Formula: C33H28N4O4
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.21
• IUPAC Name: [(Z)-2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]-1-(2-methyl-5-phenoxyphenyl)ethenyl] formate
• SMILES: Cc1ccc(Oc2ccccc2)cc1/C(=C/c1cccc(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)c1)OC=O
• InChI: InChI=1S/C33H28N4O4/c1-24-10-12-29(41-28-8-3-2-4-9-28)20-30(24)31(40-23-38)19-25-6-5-7-27(18-25)33(39)37-16-14-36(15-17-37)32-13-11-26(21-34)22-35-32/h2-13,18-20,22-23H,14-17H2,1H3/b31-19-
• InChIKey: XWDMRROWXKFSMM-DXJNIWACSA-N
• XLogP: 5.69
• TPSA: 95.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]-1-(2-methyl-5-phenoxyphenyl)ethenyl] formate?

The IUPAC name of [(Z)-2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]-1-(2-methyl-5-phenoxyphenyl)ethenyl] formate (CID 169219872) is [(Z)-2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]-1-(2-methyl-5-phenoxyphenyl)ethenyl] formate.

What is the SMILES notation for [(Z)-2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]-1-(2-methyl-5-phenoxyphenyl)ethenyl] formate?

The canonical SMILES for [(Z)-2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]-1-(2-methyl-5-phenoxyphenyl)ethenyl] formate is Cc1ccc(Oc2ccccc2)cc1/C(=C/c1cccc(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)c1)OC=O.

What is the InChIKey of [(Z)-2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]-1-(2-methyl-5-phenoxyphenyl)ethenyl] formate?

The InChIKey is XWDMRROWXKFSMM-DXJNIWACSA-N. The full InChI is InChI=1S/C33H28N4O4/c1-24-10-12-29(41-28-8-3-2-4-9-28)20-30(24)31(40-23-38)19-25-6-5-7-27(18-25)33(39)37-16-14-36(15-17-37)32-13-11-26(21-34)22-35-32/h2-13,18-20,22-23H,14-17H2,1H3/b31-19-.

What are the key properties of [(Z)-2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]-1-(2-methyl-5-phenoxyphenyl)ethenyl] formate?

[(Z)-2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]-1-(2-methyl-5-phenoxyphenyl)ethenyl] formate has a molecular weight of 544.61 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]-1-(2-methyl-5-phenoxyphenyl)ethenyl] formate is sourced from PubChem (CID 169219872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).