ethyl 2-[4-[5-ethyl-4-[[4-[(4-formyl-1-phenylpyrazol-3-yl)oxymethyl]-2-methoxyphenoxy]methyl]-1,3-oxazol-2-yl]phenyl]acetate

C34H33N3O7 — CID 86605920

About ethyl 2-[4-[5-ethyl-4-[[4-[(4-formyl-1-phenylpyrazol-3-yl)oxymethyl]-2-methoxyphenoxy]methyl]-1,3-oxazol-2-yl]phenyl]acetate

ethyl 2-[4-[5-ethyl-4-[[4-[(4-formyl-1-phenylpyrazol-3-yl)oxymethyl]-2-methoxyphenoxy]methyl]-1,3-oxazol-2-yl]phenyl]acetate (PubChem CID 86605920) has the molecular formula C34H33N3O7 and a molecular weight of 595.65 g/mol. Its IUPAC name is ethyl 2-[4-[5-ethyl-4-[[4-[(4-formyl-1-phenylpyrazol-3-yl)oxymethyl]-2-methoxyphenoxy]methyl]-1,3-oxazol-2-yl]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[5-ethyl-4-[[4-[(4-formyl-1-phenylpyrazol-3-yl)oxymethyl]-2-methoxyphenoxy]methyl]-1,3-oxazol-2-yl]phenyl]acetate
• PubChem CID: 86605920
• Molecular Formula: C34H33N3O7
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.23
• IUPAC Name: ethyl 2-[4-[5-ethyl-4-[[4-[(4-formyl-1-phenylpyrazol-3-yl)oxymethyl]-2-methoxyphenoxy]methyl]-1,3-oxazol-2-yl]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(-c2nc(COc3ccc(COc4nn(-c5ccccc5)cc4C=O)cc3OC)c(CC)o2)cc1
• InChI: InChI=1S/C34H33N3O7/c1-4-29-28(35-33(44-29)25-14-11-23(12-15-25)18-32(39)41-5-2)22-42-30-16-13-24(17-31(30)40-3)21-43-34-26(20-38)19-37(36-34)27-9-7-6-8-10-27/h6-17,19-20H,4-5,18,21-22H2,1-3H3
• InChIKey: JNHKVGVFJPTIBR-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 114.91 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-ethyl-4-[[4-[(4-formyl-1-phenylpyrazol-3-yl)oxymethyl]-2-methoxyphenoxy]methyl]-1,3-oxazol-2-yl]phenyl]acetate?

The IUPAC name of ethyl 2-[4-[5-ethyl-4-[[4-[(4-formyl-1-phenylpyrazol-3-yl)oxymethyl]-2-methoxyphenoxy]methyl]-1,3-oxazol-2-yl]phenyl]acetate (CID 86605920) is ethyl 2-[4-[5-ethyl-4-[[4-[(4-formyl-1-phenylpyrazol-3-yl)oxymethyl]-2-methoxyphenoxy]methyl]-1,3-oxazol-2-yl]phenyl]acetate.

What is the SMILES notation for ethyl 2-[4-[5-ethyl-4-[[4-[(4-formyl-1-phenylpyrazol-3-yl)oxymethyl]-2-methoxyphenoxy]methyl]-1,3-oxazol-2-yl]phenyl]acetate?

The canonical SMILES for ethyl 2-[4-[5-ethyl-4-[[4-[(4-formyl-1-phenylpyrazol-3-yl)oxymethyl]-2-methoxyphenoxy]methyl]-1,3-oxazol-2-yl]phenyl]acetate is CCOC(=O)Cc1ccc(-c2nc(COc3ccc(COc4nn(-c5ccccc5)cc4C=O)cc3OC)c(CC)o2)cc1.

What is the InChIKey of ethyl 2-[4-[5-ethyl-4-[[4-[(4-formyl-1-phenylpyrazol-3-yl)oxymethyl]-2-methoxyphenoxy]methyl]-1,3-oxazol-2-yl]phenyl]acetate?

The InChIKey is JNHKVGVFJPTIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O7/c1-4-29-28(35-33(44-29)25-14-11-23(12-15-25)18-32(39)41-5-2)22-42-30-16-13-24(17-31(30)40-3)21-43-34-26(20-38)19-37(36-34)27-9-7-6-8-10-27/h6-17,19-20H,4-5,18,21-22H2,1-3H3.

What are the key properties of ethyl 2-[4-[5-ethyl-4-[[4-[(4-formyl-1-phenylpyrazol-3-yl)oxymethyl]-2-methoxyphenoxy]methyl]-1,3-oxazol-2-yl]phenyl]acetate?

ethyl 2-[4-[5-ethyl-4-[[4-[(4-formyl-1-phenylpyrazol-3-yl)oxymethyl]-2-methoxyphenoxy]methyl]-1,3-oxazol-2-yl]phenyl]acetate has a molecular weight of 595.65 g/mol, XLogP of 6.17, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[5-ethyl-4-[[4-[(4-formyl-1-phenylpyrazol-3-yl)oxymethyl]-2-methoxyphenoxy]methyl]-1,3-oxazol-2-yl]phenyl]acetate is sourced from PubChem (CID 86605920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).