[(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate

C21H20O2 — CID 2755291

IUPAC[(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate
SMILESO=C(C#Cc1ccccc1)OC1CCCC[C@H]1c1ccccc1
InChIInChI=1S/C21H20O2/c22-21(16-15-17-9-3-1-4-10-17)23-20-14-8-7-13-19(20)18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-14H2/t19-,20?/m0/s1
InChIKeyKDILHQHTMZNVSW-XJDOXCRVSA-N
MW304.39 g/mol
LogP4.31
Rot. Bonds2

About [(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate

[(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate (PubChem CID 2755291) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is [(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate.

Molecular Properties

Compound Name[(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate
PubChem CID2755291
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Name[(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate
SMILESO=C(C#Cc1ccccc1)OC1CCCC[C@H]1c1ccccc1
InChIInChI=1S/C21H20O2/c22-21(16-15-17-9-3-1-4-10-17)23-20-14-8-7-13-19(20)18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-14H2/t19-,20?/m0/s1
InChIKeyKDILHQHTMZNVSW-XJDOXCRVSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-phenylcyclohexyl) 3-phenylprop-2-ynoate
CID 15189887
[(1R,2S)-2-phenylcyclohexyl] carbonochloridate
CID 15691294
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
[(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate
CID 134883244
(2-phenylcyclohexyl) 2-oxoacetate
CID 13498606
[(1R,2S)-2-buta-1,3-dien-2-yloxycyclohexyl]benzene
CID 102426491
[(1S,2R)-2-phenylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate
CID 10406608
[(1R,2S)-2-phenylcyclohexyl] furan-3-carboxylate
CID 139064912
(2-phenylcyclohexyl) 2-[dimethyl(phenyl)silyl]acetate
CID 102068633
(2-phenylcyclohexyl) formate
CID 87286934
(2-phenylcyclohexyl) 2-[dimethyl(phenyl)silyl]propanoate
CID 102068637
(1R,2R,3R,4R)-2-methyl-4-phenyl-3-[(1S,2R)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid
CID 130428279

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate?
The IUPAC name of [(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate (CID 2755291) is [(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate.
What is the SMILES notation for [(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate?
The canonical SMILES for [(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate is O=C(C#Cc1ccccc1)OC1CCCC[C@H]1c1ccccc1.
What is the InChIKey of [(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate?
The InChIKey is KDILHQHTMZNVSW-XJDOXCRVSA-N. The full InChI is InChI=1S/C21H20O2/c22-21(16-15-17-9-3-1-4-10-17)23-20-14-8-7-13-19(20)18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-14H2/t19-,20?/m0/s1.
What are the key properties of [(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate?
[(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate has a molecular weight of 304.39 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate is sourced from PubChem (CID 2755291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).