(4Z)-4-[[4-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one

C29H29NO5 — CID 27000900

About (4Z)-4-[[4-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one

(4Z)-4-[[4-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 27000900) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is (4Z)-4-[[4-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[4-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
• PubChem CID: 27000900
• Molecular Formula: C29H29NO5
• Molecular Weight: 471.55 g/mol
• Exact Mass: 471.20
• IUPAC Name: (4Z)-4-[[4-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
• SMILES: CC[C@H](C)c1ccccc1OCCOc1ccc(/C=C2\N=C(c3ccccc3)OC2=O)cc1OC
• InChI: InChI=1S/C29H29NO5/c1-4-20(2)23-12-8-9-13-25(23)33-16-17-34-26-15-14-21(19-27(26)32-3)18-24-29(31)35-28(30-24)22-10-6-5-7-11-22/h5-15,18-20H,4,16-17H2,1-3H3/b24-18-/t20-/m0/s1
• InChIKey: TVGSQZVOGVKYSZ-JHMOUWFPSA-N
• XLogP: 6.01
• 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	471.55
LogP ≤ 5	6.01
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)-4-[[4-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[4-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (CID 27000900) is (4Z)-4-[[4-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-4-[[4-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-4-[[4-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is CC[C@H](C)c1ccccc1OCCOc1ccc(/C=C2\N=C(c3ccccc3)OC2=O)cc1OC.

What is the InChIKey of (4Z)-4-[[4-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?

The InChIKey is TVGSQZVOGVKYSZ-JHMOUWFPSA-N. The full InChI is InChI=1S/C29H29NO5/c1-4-20(2)23-12-8-9-13-25(23)33-16-17-34-26-15-14-21(19-27(26)32-3)18-24-29(31)35-28(30-24)22-10-6-5-7-11-22/h5-15,18-20H,4,16-17H2,1-3H3/b24-18-/t20-/m0/s1.

What are the key properties of (4Z)-4-[[4-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?

(4Z)-4-[[4-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 471.55 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[4-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 27000900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).