1-[3-[(2R,5R)-5-phenylhept-3-yn-2-yl]phenyl]ethanone

C21H22O — CID 138911204

IUPAC1-[3-[(2R,5R)-5-phenylhept-3-yn-2-yl]phenyl]ethanone
SMILESCC[C@@H](C#C[C@H](C)c1cccc(C(C)=O)c1)c1ccccc1
InChIInChI=1S/C21H22O/c1-4-18(19-9-6-5-7-10-19)14-13-16(2)20-11-8-12-21(15-20)17(3)22/h5-12,15-16,18H,4H2,1-3H3/t16-,18-/m0/s1
InChIKeyRUHNVRGLIJKAEP-WMZOPIPTSA-N
MW290.41 g/mol
LogP5.19
Rot. Bonds4

About 1-[3-[(2R,5R)-5-phenylhept-3-yn-2-yl]phenyl]ethanone

1-[3-[(2R,5R)-5-phenylhept-3-yn-2-yl]phenyl]ethanone (PubChem CID 138911204) has the molecular formula C21H22O and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[3-[(2R,5R)-5-phenylhept-3-yn-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2R,5R)-5-phenylhept-3-yn-2-yl]phenyl]ethanone
PubChem CID138911204
Molecular FormulaC21H22O
Molecular Weight290.41 g/mol
Exact Mass290.17
IUPAC Name1-[3-[(2R,5R)-5-phenylhept-3-yn-2-yl]phenyl]ethanone
SMILESCC[C@@H](C#C[C@H](C)c1cccc(C(C)=O)c1)c1ccccc1
InChIInChI=1S/C21H22O/c1-4-18(19-9-6-5-7-10-19)14-13-16(2)20-11-8-12-21(15-20)17(3)22/h5-12,15-16,18H,4H2,1-3H3/t16-,18-/m0/s1
InChIKeyRUHNVRGLIJKAEP-WMZOPIPTSA-N
XLogP5.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.41
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3-acetylphenyl)propanenitrile
CID 124562052
1-[3-[hydroxy(phenyl)methyl]phenyl]ethanone
CID 58616042
1-[3-(1-hydroxy-3-phenylprop-2-ynyl)phenyl]ethanone
CID 57326352
1-(3-acetylphenyl)ethyl acetate
CID 155934907
2-phenyl-1-(3-propan-2-ylphenyl)butan-1-one
CID 146007205
1-[3-(1-amino-3-phenylpropyl)phenyl]ethanone
CID 75598820
potassium 1-phenylethanone
CID 19980201
1-[4-(hydroxymethyl)phenyl]ethanone;1-[3-(1-hydroxypropyl)phenyl]ethanone
CID 67936954
ethyl 2-(3-acetylphenyl)-2-ethoxyacetate
CID 174723952
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
N-(3-acetylphenyl)-2-phenylpentanamide
CID 43009729
3-[(2R)-3-methylbutan-2-yl]benzoic acid
CID 167265147

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R,5R)-5-phenylhept-3-yn-2-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[(2R,5R)-5-phenylhept-3-yn-2-yl]phenyl]ethanone (CID 138911204) is 1-[3-[(2R,5R)-5-phenylhept-3-yn-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(2R,5R)-5-phenylhept-3-yn-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[(2R,5R)-5-phenylhept-3-yn-2-yl]phenyl]ethanone is CC[C@@H](C#C[C@H](C)c1cccc(C(C)=O)c1)c1ccccc1.
What is the InChIKey of 1-[3-[(2R,5R)-5-phenylhept-3-yn-2-yl]phenyl]ethanone?
The InChIKey is RUHNVRGLIJKAEP-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H22O/c1-4-18(19-9-6-5-7-10-19)14-13-16(2)20-11-8-12-21(15-20)17(3)22/h5-12,15-16,18H,4H2,1-3H3/t16-,18-/m0/s1.
What are the key properties of 1-[3-[(2R,5R)-5-phenylhept-3-yn-2-yl]phenyl]ethanone?
1-[3-[(2R,5R)-5-phenylhept-3-yn-2-yl]phenyl]ethanone has a molecular weight of 290.41 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R,5R)-5-phenylhept-3-yn-2-yl]phenyl]ethanone is sourced from PubChem (CID 138911204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).