(2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carbaldehyde

C30H28N2O5 — CID 59026417

About (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carbaldehyde

(2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carbaldehyde (PubChem CID 59026417) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carbaldehyde.

Molecular Properties

• Compound Name: (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carbaldehyde
• PubChem CID: 59026417
• Molecular Formula: C30H28N2O5
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.20
• IUPAC Name: (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carbaldehyde
• SMILES: COc1ccc(N2C(=O)[C@@H](Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)[C@H]2C=O)cc1
• InChI: InChI=1S/C30H28N2O5/c1-20-27(31-29(37-20)22-8-4-3-5-9-22)15-16-36-25-10-6-7-21(17-25)18-26-28(19-33)32(30(26)34)23-11-13-24(35-2)14-12-23/h3-14,17,19,26,28H,15-16,18H2,1-2H3/t26-,28+/m0/s1
• InChIKey: VNBARVFRCXGYHU-XTEPFMGCSA-N
• XLogP: 5.05
• TPSA: 81.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carbaldehyde?

The IUPAC name of (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carbaldehyde (CID 59026417) is (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carbaldehyde.

What is the SMILES notation for (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carbaldehyde?

The canonical SMILES for (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carbaldehyde is COc1ccc(N2C(=O)[C@@H](Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)[C@H]2C=O)cc1.

What is the InChIKey of (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carbaldehyde?

The InChIKey is VNBARVFRCXGYHU-XTEPFMGCSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-20-27(31-29(37-20)22-8-4-3-5-9-22)15-16-36-25-10-6-7-21(17-25)18-26-28(19-33)32(30(26)34)23-11-13-24(35-2)14-12-23/h3-14,17,19,26,28H,15-16,18H2,1-2H3/t26-,28+/m0/s1.

What are the key properties of (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carbaldehyde?

(2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carbaldehyde has a molecular weight of 496.56 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carbaldehyde is sourced from PubChem (CID 59026417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).