ethyl 2-[(1S)-5-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate

C25H26BrNO4 — CID 86598051

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

ethyl 2-[(1S)-5-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate (PubChem CID 86598051) has the molecular formula C25H26BrNO4 and a molecular weight of 484.39 g/mol. Its IUPAC name is ethyl 2-[(1S)-5-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(1S)-5-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate
• PubChem CID: 86598051
• Molecular Formula: C25H26BrNO4
• Molecular Weight: 484.39 g/mol
• Exact Mass: 483.10
• IUPAC Name: ethyl 2-[(1S)-5-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate
• SMILES: CCOC(=O)C[C@@H]1CCc2cc(OCCc3nc(-c4cccc(Br)c4)oc3C)ccc21
• InChI: InChI=1S/C25H26BrNO4/c1-3-29-24(28)15-18-8-7-17-14-21(9-10-22(17)18)30-12-11-23-16(2)31-25(27-23)19-5-4-6-20(26)13-19/h4-6,9-10,13-14,18H,3,7-8,11-12,15H2,1-2H3/t18-/m0/s1
• InChIKey: FDXJTYRUKDYVIX-SFHVURJKSA-N
• XLogP: 6.02
• TPSA: 61.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.39
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(1S)-5-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate (CID 86598051) is ethyl 2-[(1S)-5-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate.

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

The canonical SMILES for ethyl 2-[(1S)-5-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate is CCOC(=O)C[C@@H]1CCc2cc(OCCc3nc(-c4cccc(Br)c4)oc3C)ccc21.

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

The InChIKey is FDXJTYRUKDYVIX-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26BrNO4/c1-3-29-24(28)15-18-8-7-17-14-21(9-10-22(17)18)30-12-11-23-16(2)31-25(27-23)19-5-4-6-20(26)13-19/h4-6,9-10,13-14,18H,3,7-8,11-12,15H2,1-2H3/t18-/m0/s1.

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

ethyl 2-[(1S)-5-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate has a molecular weight of 484.39 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1S)-5-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 86598051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).