(E)-3-[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]-1-(2-propan-2-yloxyphenyl)prop-2-en-1-one

C29H27NO5 — CID 68982281

About (E)-3-[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]-1-(2-propan-2-yloxyphenyl)prop-2-en-1-one

(E)-3-[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]-1-(2-propan-2-yloxyphenyl)prop-2-en-1-one (PubChem CID 68982281) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is (E)-3-[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]-1-(2-propan-2-yloxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]-1-(2-propan-2-yloxyphenyl)prop-2-en-1-one
• PubChem CID: 68982281
• Molecular Formula: C29H27NO5
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.19
• IUPAC Name: (E)-3-[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]-1-(2-propan-2-yloxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc(-c2nc(/C=C/C(=O)c3ccccc3OC(C)C)co2)cc1OCc1ccccc1
• InChI: InChI=1S/C29H27NO5/c1-20(2)35-26-12-8-7-11-24(26)25(31)15-14-23-19-34-29(30-23)22-13-16-27(32-3)28(17-22)33-18-21-9-5-4-6-10-21/h4-17,19-20H,18H2,1-3H3/b15-14+
• InChIKey: PGUDRJNBLMKSPT-CCEZHUSRSA-N
• XLogP: 6.61
• TPSA: 70.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]-1-(2-propan-2-yloxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]-1-(2-propan-2-yloxyphenyl)prop-2-en-1-one (CID 68982281) is (E)-3-[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]-1-(2-propan-2-yloxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]-1-(2-propan-2-yloxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]-1-(2-propan-2-yloxyphenyl)prop-2-en-1-one is COc1ccc(-c2nc(/C=C/C(=O)c3ccccc3OC(C)C)co2)cc1OCc1ccccc1.

What is the InChIKey of (E)-3-[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]-1-(2-propan-2-yloxyphenyl)prop-2-en-1-one?

The InChIKey is PGUDRJNBLMKSPT-CCEZHUSRSA-N. The full InChI is InChI=1S/C29H27NO5/c1-20(2)35-26-12-8-7-11-24(26)25(31)15-14-23-19-34-29(30-23)22-13-16-27(32-3)28(17-22)33-18-21-9-5-4-6-10-21/h4-17,19-20H,18H2,1-3H3/b15-14+.

What are the key properties of (E)-3-[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]-1-(2-propan-2-yloxyphenyl)prop-2-en-1-one?

(E)-3-[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]-1-(2-propan-2-yloxyphenyl)prop-2-en-1-one has a molecular weight of 469.54 g/mol, XLogP of 6.61, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]-1-(2-propan-2-yloxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 68982281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).