[(1S)-2,3-dihydro-1H-inden-1-yl] (2S)-2-methoxy-2-phenylpent-3-ynoate

C21H20O3 — CID 57337957

IUPAC[(1S)-2,3-dihydro-1H-inden-1-yl] (2S)-2-methoxy-2-phenylpent-3-ynoate
SMILESCC#C[C@](OC)(C(=O)O[C@H]1CCc2ccccc21)c1ccccc1
InChIInChI=1S/C21H20O3/c1-3-15-21(23-2,17-10-5-4-6-11-17)20(22)24-19-14-13-16-9-7-8-12-18(16)19/h4-12,19H,13-14H2,1-2H3/t19-,21+/m0/s1
InChIKeyLRFYAYGZHPBNAL-PZJWPPBQSA-N
MW320.39 g/mol
LogP3.78
Rot. Bonds4

About [(1S)-2,3-dihydro-1H-inden-1-yl] (2S)-2-methoxy-2-phenylpent-3-ynoate

[(1S)-2,3-dihydro-1H-inden-1-yl] (2S)-2-methoxy-2-phenylpent-3-ynoate (PubChem CID 57337957) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is [(1S)-2,3-dihydro-1H-inden-1-yl] (2S)-2-methoxy-2-phenylpent-3-ynoate.

Molecular Properties

Compound Name[(1S)-2,3-dihydro-1H-inden-1-yl] (2S)-2-methoxy-2-phenylpent-3-ynoate
PubChem CID57337957
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name[(1S)-2,3-dihydro-1H-inden-1-yl] (2S)-2-methoxy-2-phenylpent-3-ynoate
SMILESCC#C[C@](OC)(C(=O)O[C@H]1CCc2ccccc21)c1ccccc1
InChIInChI=1S/C21H20O3/c1-3-15-21(23-2,17-10-5-4-6-11-17)20(22)24-19-14-13-16-9-7-8-12-18(16)19/h4-12,19H,13-14H2,1-2H3/t19-,21+/m0/s1
InChIKeyLRFYAYGZHPBNAL-PZJWPPBQSA-N
XLogP3.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2,3-dihydro-1H-inden-1-yl] (2S)-2-methoxy-2-phenylpent-3-ynoate?
The IUPAC name of [(1S)-2,3-dihydro-1H-inden-1-yl] (2S)-2-methoxy-2-phenylpent-3-ynoate (CID 57337957) is [(1S)-2,3-dihydro-1H-inden-1-yl] (2S)-2-methoxy-2-phenylpent-3-ynoate.
What is the SMILES notation for [(1S)-2,3-dihydro-1H-inden-1-yl] (2S)-2-methoxy-2-phenylpent-3-ynoate?
The canonical SMILES for [(1S)-2,3-dihydro-1H-inden-1-yl] (2S)-2-methoxy-2-phenylpent-3-ynoate is CC#C[C@](OC)(C(=O)O[C@H]1CCc2ccccc21)c1ccccc1.
What is the InChIKey of [(1S)-2,3-dihydro-1H-inden-1-yl] (2S)-2-methoxy-2-phenylpent-3-ynoate?
The InChIKey is LRFYAYGZHPBNAL-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H20O3/c1-3-15-21(23-2,17-10-5-4-6-11-17)20(22)24-19-14-13-16-9-7-8-12-18(16)19/h4-12,19H,13-14H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of [(1S)-2,3-dihydro-1H-inden-1-yl] (2S)-2-methoxy-2-phenylpent-3-ynoate?
[(1S)-2,3-dihydro-1H-inden-1-yl] (2S)-2-methoxy-2-phenylpent-3-ynoate has a molecular weight of 320.39 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,3-dihydro-1H-inden-1-yl] (2S)-2-methoxy-2-phenylpent-3-ynoate is sourced from PubChem (CID 57337957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).