[3-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carbonyl]-2-methylphenyl] acetate

C34H31N3O6 — CID 46084094

About [3-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carbonyl]-2-methylphenyl] acetate

[3-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carbonyl]-2-methylphenyl] acetate (PubChem CID 46084094) has the molecular formula C34H31N3O6 and a molecular weight of 577.64 g/mol. Its IUPAC name is [3-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carbonyl]-2-methylphenyl] acetate.

Molecular Properties

• Compound Name: [3-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carbonyl]-2-methylphenyl] acetate
• PubChem CID: 46084094
• Molecular Formula: C34H31N3O6
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.22
• IUPAC Name: [3-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carbonyl]-2-methylphenyl] acetate
• SMILES: CC(=O)Oc1cccc(C(=O)N2CCN(Cc3cc(=O)c(OCc4ccc(-c5ccccc5C#N)cc4)co3)CC2)c1C
• InChI: InChI=1S/C34H31N3O6/c1-23-29(8-5-9-32(23)43-24(2)38)34(40)37-16-14-36(15-17-37)20-28-18-31(39)33(22-41-28)42-21-25-10-12-26(13-11-25)30-7-4-3-6-27(30)19-35/h3-13,18,22H,14-17,20-21H2,1-2H3
• InChIKey: HDHPOUJRBROKCQ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 113.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carbonyl]-2-methylphenyl] acetate?

The IUPAC name of [3-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carbonyl]-2-methylphenyl] acetate (CID 46084094) is [3-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carbonyl]-2-methylphenyl] acetate.

What is the SMILES notation for [3-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carbonyl]-2-methylphenyl] acetate?

The canonical SMILES for [3-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carbonyl]-2-methylphenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCN(Cc3cc(=O)c(OCc4ccc(-c5ccccc5C#N)cc4)co3)CC2)c1C.

What is the InChIKey of [3-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carbonyl]-2-methylphenyl] acetate?

The InChIKey is HDHPOUJRBROKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O6/c1-23-29(8-5-9-32(23)43-24(2)38)34(40)37-16-14-36(15-17-37)20-28-18-31(39)33(22-41-28)42-21-25-10-12-26(13-11-25)30-7-4-3-6-27(30)19-35/h3-13,18,22H,14-17,20-21H2,1-2H3.

What are the key properties of [3-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carbonyl]-2-methylphenyl] acetate?

[3-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carbonyl]-2-methylphenyl] acetate has a molecular weight of 577.64 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carbonyl]-2-methylphenyl] acetate is sourced from PubChem (CID 46084094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).