(Z)-3-[[(2S)-3-hydroxy-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-en-2-yl]amino]-1-phenylbut-2-en-1-one

C32H32N2O4 — CID 126700942

About (Z)-3-[[(2S)-3-hydroxy-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-en-2-yl]amino]-1-phenylbut-2-en-1-one

(Z)-3-[[(2S)-3-hydroxy-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-en-2-yl]amino]-1-phenylbut-2-en-1-one (PubChem CID 126700942) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is (Z)-3-[[(2S)-3-hydroxy-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-en-2-yl]amino]-1-phenylbut-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-3-[[(2S)-3-hydroxy-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-en-2-yl]amino]-1-phenylbut-2-en-1-one
• PubChem CID: 126700942
• Molecular Formula: C32H32N2O4
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.24
• IUPAC Name: (Z)-3-[[(2S)-3-hydroxy-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-en-2-yl]amino]-1-phenylbut-2-en-1-one
• SMILES: C=C(O)[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)N/C(C)=C\C(=O)c1ccccc1
• InChI: InChI=1S/C32H32N2O4/c1-22(20-31(36)26-10-6-4-7-11-26)33-30(23(2)35)21-25-14-16-28(17-15-25)37-19-18-29-24(3)38-32(34-29)27-12-8-5-9-13-27/h4-17,20,30,33,35H,2,18-19,21H2,1,3H3/b22-20-/t30-/m0/s1
• InChIKey: RIZRUIANCNYSCE-KRFKBLHGSA-N
• XLogP: 6.63
• TPSA: 84.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[(2S)-3-hydroxy-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-en-2-yl]amino]-1-phenylbut-2-en-1-one?

The IUPAC name of (Z)-3-[[(2S)-3-hydroxy-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-en-2-yl]amino]-1-phenylbut-2-en-1-one (CID 126700942) is (Z)-3-[[(2S)-3-hydroxy-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-en-2-yl]amino]-1-phenylbut-2-en-1-one.

What is the SMILES notation for (Z)-3-[[(2S)-3-hydroxy-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-en-2-yl]amino]-1-phenylbut-2-en-1-one?

The canonical SMILES for (Z)-3-[[(2S)-3-hydroxy-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-en-2-yl]amino]-1-phenylbut-2-en-1-one is C=C(O)[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)N/C(C)=C\C(=O)c1ccccc1.

What is the InChIKey of (Z)-3-[[(2S)-3-hydroxy-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-en-2-yl]amino]-1-phenylbut-2-en-1-one?

The InChIKey is RIZRUIANCNYSCE-KRFKBLHGSA-N. The full InChI is InChI=1S/C32H32N2O4/c1-22(20-31(36)26-10-6-4-7-11-26)33-30(23(2)35)21-25-14-16-28(17-15-25)37-19-18-29-24(3)38-32(34-29)27-12-8-5-9-13-27/h4-17,20,30,33,35H,2,18-19,21H2,1,3H3/b22-20-/t30-/m0/s1.

What are the key properties of (Z)-3-[[(2S)-3-hydroxy-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-en-2-yl]amino]-1-phenylbut-2-en-1-one?

(Z)-3-[[(2S)-3-hydroxy-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-en-2-yl]amino]-1-phenylbut-2-en-1-one has a molecular weight of 508.62 g/mol, XLogP of 6.63, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[[(2S)-3-hydroxy-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-en-2-yl]amino]-1-phenylbut-2-en-1-one is sourced from PubChem (CID 126700942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).