(4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one

C28H26ClNO5 — CID 126010683

About (4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one

(4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 126010683) has the molecular formula C28H26ClNO5 and a molecular weight of 491.97 g/mol. Its IUPAC name is (4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 126010683
• Molecular Formula: C28H26ClNO5
• Molecular Weight: 491.97 g/mol
• Exact Mass: 491.15
• IUPAC Name: (4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
• SMILES: CCCCOc1ccc(C2=N/C(=C\c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)C(=O)O2)cc1
• InChI: InChI=1S/C28H26ClNO5/c1-3-4-15-33-23-12-8-21(9-13-23)27-30-24(28(31)35-27)16-20-7-14-25(26(17-20)32-2)34-18-19-5-10-22(29)11-6-19/h5-14,16-17H,3-4,15,18H2,1-2H3/b24-16-
• InChIKey: NYKGJHSBXJRDEJ-JLPGSUDCSA-N
• XLogP: 6.45
• TPSA: 66.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.97
LogP ≤ 5	6.45
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-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one (CID 126010683) is (4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one is CCCCOc1ccc(C2=N/C(=C\c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)C(=O)O2)cc1.

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

The InChIKey is NYKGJHSBXJRDEJ-JLPGSUDCSA-N. The full InChI is InChI=1S/C28H26ClNO5/c1-3-4-15-33-23-12-8-21(9-13-23)27-30-24(28(31)35-27)16-20-7-14-25(26(17-20)32-2)34-18-19-5-10-22(29)11-6-19/h5-14,16-17H,3-4,15,18H2,1-2H3/b24-16-.

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

(4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 491.97 g/mol, XLogP of 6.45, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 126010683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).