[(1S)-1-phenylethyl] 3-phenylprop-2-ynoate

C17H14O2 — CID 102572800

IUPAC[(1S)-1-phenylethyl] 3-phenylprop-2-ynoate
SMILESC[C@H](OC(=O)C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H14O2/c1-14(16-10-6-3-7-11-16)19-17(18)13-12-15-8-4-2-5-9-15/h2-11,14H,1H3/t14-/m0/s1
InChIKeyLWMNRFFYIHYLEG-AWEZNQCLSA-N
MW250.30 g/mol
LogP3.34
Rot. Bonds2

About [(1S)-1-phenylethyl] 3-phenylprop-2-ynoate

[(1S)-1-phenylethyl] 3-phenylprop-2-ynoate (PubChem CID 102572800) has the molecular formula C17H14O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] 3-phenylprop-2-ynoate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] 3-phenylprop-2-ynoate
PubChem CID102572800
Molecular FormulaC17H14O2
Molecular Weight250.30 g/mol
Exact Mass250.10
IUPAC Name[(1S)-1-phenylethyl] 3-phenylprop-2-ynoate
SMILESC[C@H](OC(=O)C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H14O2/c1-14(16-10-6-3-7-11-16)19-17(18)13-12-15-8-4-2-5-9-15/h2-11,14H,1H3/t14-/m0/s1
InChIKeyLWMNRFFYIHYLEG-AWEZNQCLSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-1-phenylethyl] 3-phenylprop-2-ynoate?
The IUPAC name of [(1S)-1-phenylethyl] 3-phenylprop-2-ynoate (CID 102572800) is [(1S)-1-phenylethyl] 3-phenylprop-2-ynoate.
What is the SMILES notation for [(1S)-1-phenylethyl] 3-phenylprop-2-ynoate?
The canonical SMILES for [(1S)-1-phenylethyl] 3-phenylprop-2-ynoate is C[C@H](OC(=O)C#Cc1ccccc1)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylethyl] 3-phenylprop-2-ynoate?
The InChIKey is LWMNRFFYIHYLEG-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14O2/c1-14(16-10-6-3-7-11-16)19-17(18)13-12-15-8-4-2-5-9-15/h2-11,14H,1H3/t14-/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] 3-phenylprop-2-ynoate?
[(1S)-1-phenylethyl] 3-phenylprop-2-ynoate has a molecular weight of 250.30 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] 3-phenylprop-2-ynoate is sourced from PubChem (CID 102572800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).