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

C25H27NO4 — CID 91096146

IUPAC[(1S)-5-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate
SMILESCCCC(=O)O[C@H]1CCc2cc(OCCc3oc(-c4ccccc4)nc3C)ccc21
InChIInChI=1S/C25H27NO4/c1-3-7-24(27)29-23-13-10-19-16-20(11-12-21(19)23)28-15-14-22-17(2)26-25(30-22)18-8-5-4-6-9-18/h4-6,8-9,11-12,16,23H,3,7,10,13-15H2,1-2H3/t23-/m0/s1
InChIKeyOOELPDVNULQKNR-QHCPKHFHSA-N
MW405.49 g/mol
LogP5.60
Rot. Bonds8

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

[(1S)-5-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate (PubChem CID 91096146) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is [(1S)-5-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate.

Molecular Properties

Compound Name[(1S)-5-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate
PubChem CID91096146
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name[(1S)-5-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate
SMILESCCCC(=O)O[C@H]1CCc2cc(OCCc3oc(-c4ccccc4)nc3C)ccc21
InChIInChI=1S/C25H27NO4/c1-3-7-24(27)29-23-13-10-19-16-20(11-12-21(19)23)28-15-14-22-17(2)26-25(30-22)18-8-5-4-6-9-18/h4-6,8-9,11-12,16,23H,3,7,10,13-15H2,1-2H3/t23-/m0/s1
InChIKeyOOELPDVNULQKNR-QHCPKHFHSA-N
XLogP5.60
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.49
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-5-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate?
The IUPAC name of [(1S)-5-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate (CID 91096146) is [(1S)-5-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate.
What is the SMILES notation for [(1S)-5-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate?
The canonical SMILES for [(1S)-5-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate is CCCC(=O)O[C@H]1CCc2cc(OCCc3oc(-c4ccccc4)nc3C)ccc21.
What is the InChIKey of [(1S)-5-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate?
The InChIKey is OOELPDVNULQKNR-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27NO4/c1-3-7-24(27)29-23-13-10-19-16-20(11-12-21(19)23)28-15-14-22-17(2)26-25(30-22)18-8-5-4-6-9-18/h4-6,8-9,11-12,16,23H,3,7,10,13-15H2,1-2H3/t23-/m0/s1.
What are the key properties of [(1S)-5-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate?
[(1S)-5-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate has a molecular weight of 405.49 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate is sourced from PubChem (CID 91096146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).