(4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one

C31H41NO5 — CID 170458914

About (4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 170458914) has the molecular formula C31H41NO5 and a molecular weight of 507.67 g/mol. Its IUPAC name is (4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
• PubChem CID: 170458914
• Molecular Formula: C31H41NO5
• Molecular Weight: 507.67 g/mol
• Exact Mass: 507.30
• IUPAC Name: (4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
• SMILES: CCCCCCCCOc1ccc(/C=C2\N=C(c3ccc(OCCCCCC)cc3)OC2=O)cc1OC
• InChI: InChI=1S/C31H41NO5/c1-4-6-8-10-11-13-21-36-28-19-14-24(23-29(28)34-3)22-27-31(33)37-30(32-27)25-15-17-26(18-16-25)35-20-12-9-7-5-2/h14-19,22-23H,4-13,20-21H2,1-3H3/b27-22-
• InChIKey: XNUDNMRQJNEEGM-QYQHSDTDSA-N
• XLogP: 7.74
• TPSA: 66.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.67
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 170458914) is (4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one is CCCCCCCCOc1ccc(/C=C2\N=C(c3ccc(OCCCCCC)cc3)OC2=O)cc1OC.

What is the InChIKey of (4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one?

The InChIKey is XNUDNMRQJNEEGM-QYQHSDTDSA-N. The full InChI is InChI=1S/C31H41NO5/c1-4-6-8-10-11-13-21-36-28-19-14-24(23-29(28)34-3)22-27-31(33)37-30(32-27)25-15-17-26(18-16-25)35-20-12-9-7-5-2/h14-19,22-23H,4-13,20-21H2,1-3H3/b27-22-.

What are the key properties of (4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one?

(4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 507.67 g/mol, XLogP of 7.74, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 170458914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).