MIOAXDJJYHOHST-UHFFFAOYSA-N

C₂₄H₂₇NO₃S — CID 15228842

About MIOAXDJJYHOHST-UHFFFAOYSA-N

MIOAXDJJYHOHST-UHFFFAOYSA-N (PubChem CID 15228842) has the molecular formula C₂₄H₂₇NO₃S and a molecular weight of 409.55 g/mol. Its IUPAC name is methyl 8-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]octanoate.

Molecular Properties

• Compound Name: MIOAXDJJYHOHST-UHFFFAOYSA-N
• PubChem CID: 15228842
• Molecular Formula: C₂₄H₂₇NO₃S
• Molecular Weight: 409.55 g/mol
• Exact Mass: 409.17
• IUPAC Name: methyl 8-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]octanoate
• SMILES: COC(=O)CCCCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)o1
• InChI: InChI=1S/C24H27NO3S/c1-27-21(26)17-11-3-2-4-12-18-29-24-25-22(19-13-7-5-8-14-19)23(28-24)20-15-9-6-10-16-20/h5-10,13-16H,2-4,11-12,17-18H2,1H3
• InChIKey: MIOAXDJJYHOHST-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 52.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.55
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of MIOAXDJJYHOHST-UHFFFAOYSA-N?

The IUPAC name of MIOAXDJJYHOHST-UHFFFAOYSA-N (CID 15228842) is methyl 8-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]octanoate.

What is the SMILES notation for MIOAXDJJYHOHST-UHFFFAOYSA-N?

The canonical SMILES for MIOAXDJJYHOHST-UHFFFAOYSA-N is COC(=O)CCCCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)o1.

What is the InChIKey of MIOAXDJJYHOHST-UHFFFAOYSA-N?

The InChIKey is MIOAXDJJYHOHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3S/c1-27-21(26)17-11-3-2-4-12-18-29-24-25-22(19-13-7-5-8-14-19)23(28-24)20-15-9-6-10-16-20/h5-10,13-16H,2-4,11-12,17-18H2,1H3.

What are the key properties of MIOAXDJJYHOHST-UHFFFAOYSA-N?

MIOAXDJJYHOHST-UHFFFAOYSA-N has a molecular weight of 409.55 g/mol, XLogP of 6.61, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for MIOAXDJJYHOHST-UHFFFAOYSA-N is sourced from PubChem (CID 15228842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15228842 — identifiers, structure, computed properties (public domain)

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