3-methoxy-4-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde

C27H26N2O6 — CID 66488231

About 3-methoxy-4-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde

3-methoxy-4-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde (PubChem CID 66488231) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is 3-methoxy-4-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde.

Molecular Properties

• Compound Name: 3-methoxy-4-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
• PubChem CID: 66488231
• Molecular Formula: C27H26N2O6
• Molecular Weight: 474.51 g/mol
• Exact Mass: 474.18
• IUPAC Name: 3-methoxy-4-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
• SMILES: COc1ccc(C2CC(c3cccc(OC)c3)=NN2C(=O)COc2ccc(C=O)cc2OC)cc1
• InChI: InChI=1S/C27H26N2O6/c1-32-21-10-8-19(9-11-21)24-15-23(20-5-4-6-22(14-20)33-2)28-29(24)27(31)17-35-25-12-7-18(16-30)13-26(25)34-3/h4-14,16,24H,15,17H2,1-3H3
• InChIKey: WIFLUIIEJHINCH-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 86.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.51
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde?

The IUPAC name of 3-methoxy-4-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde (CID 66488231) is 3-methoxy-4-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde.

What is the SMILES notation for 3-methoxy-4-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde?

The canonical SMILES for 3-methoxy-4-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde is COc1ccc(C2CC(c3cccc(OC)c3)=NN2C(=O)COc2ccc(C=O)cc2OC)cc1.

What is the InChIKey of 3-methoxy-4-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde?

The InChIKey is WIFLUIIEJHINCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-32-21-10-8-19(9-11-21)24-15-23(20-5-4-6-22(14-20)33-2)28-29(24)27(31)17-35-25-12-7-18(16-30)13-26(25)34-3/h4-14,16,24H,15,17H2,1-3H3.

What are the key properties of 3-methoxy-4-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde?

3-methoxy-4-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde has a molecular weight of 474.51 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde is sourced from PubChem (CID 66488231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).