[(1S)-5-[2-[2-(3-ethenylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate

C27H29NO4 — CID 91089905

About [(1S)-5-[2-[2-(3-ethenylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate

[(1S)-5-[2-[2-(3-ethenylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate (PubChem CID 91089905) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is [(1S)-5-[2-[2-(3-ethenylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate.

Molecular Properties

• Compound Name: [(1S)-5-[2-[2-(3-ethenylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate
• PubChem CID: 91089905
• Molecular Formula: C27H29NO4
• Molecular Weight: 431.53 g/mol
• Exact Mass: 431.21
• IUPAC Name: [(1S)-5-[2-[2-(3-ethenylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate
• SMILES: C=Cc1cccc(-c2nc(CCOc3ccc4c(c3)CC[C@@H]4OC(=O)CCC)c(C)o2)c1
• InChI: InChI=1S/C27H29NO4/c1-4-7-26(29)32-25-13-10-20-17-22(11-12-23(20)25)30-15-14-24-18(3)31-27(28-24)21-9-6-8-19(5-2)16-21/h5-6,8-9,11-12,16-17,25H,2,4,7,10,13-15H2,1,3H3/t25-/m0/s1
• InChIKey: ZHCUACDTCMGFCK-VWLOTQADSA-N
• XLogP: 6.25
• TPSA: 61.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.53
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S)-5-[2-[2-(3-ethenylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate?

The IUPAC name of [(1S)-5-[2-[2-(3-ethenylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate (CID 91089905) is [(1S)-5-[2-[2-(3-ethenylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate.

What is the SMILES notation for [(1S)-5-[2-[2-(3-ethenylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate?

The canonical SMILES for [(1S)-5-[2-[2-(3-ethenylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate is C=Cc1cccc(-c2nc(CCOc3ccc4c(c3)CC[C@@H]4OC(=O)CCC)c(C)o2)c1.

What is the InChIKey of [(1S)-5-[2-[2-(3-ethenylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate?

The InChIKey is ZHCUACDTCMGFCK-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29NO4/c1-4-7-26(29)32-25-13-10-20-17-22(11-12-23(20)25)30-15-14-24-18(3)31-27(28-24)21-9-6-8-19(5-2)16-21/h5-6,8-9,11-12,16-17,25H,2,4,7,10,13-15H2,1,3H3/t25-/m0/s1.

What are the key properties of [(1S)-5-[2-[2-(3-ethenylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate?

[(1S)-5-[2-[2-(3-ethenylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate has a molecular weight of 431.53 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-5-[2-[2-(3-ethenylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate is sourced from PubChem (CID 91089905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).