(2-phenylcyclohexyl) 3-phenylprop-2-ynoate

C21H20O2 — CID 15189887

IUPAC(2-phenylcyclohexyl) 3-phenylprop-2-ynoate
SMILESO=C(C#Cc1ccccc1)OC1CCCCC1c1ccccc1
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
InChIKeyKDILHQHTMZNVSW-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.31
Rot. Bonds2

About (2-phenylcyclohexyl) 3-phenylprop-2-ynoate

(2-phenylcyclohexyl) 3-phenylprop-2-ynoate (PubChem CID 15189887) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is (2-phenylcyclohexyl) 3-phenylprop-2-ynoate.

Molecular Properties

Compound Name(2-phenylcyclohexyl) 3-phenylprop-2-ynoate
PubChem CID15189887
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Name(2-phenylcyclohexyl) 3-phenylprop-2-ynoate
SMILESO=C(C#Cc1ccccc1)OC1CCCCC1c1ccccc1
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
InChIKeyKDILHQHTMZNVSW-UHFFFAOYSA-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

[(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate
CID 2755291
[(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
(2-phenylcyclohexyl) (2R)-2-hydroxy-4-phenylbut-3-enoate
CID 139636652

Frequently Asked Questions

What is the IUPAC name of (2-phenylcyclohexyl) 3-phenylprop-2-ynoate?
The IUPAC name of (2-phenylcyclohexyl) 3-phenylprop-2-ynoate (CID 15189887) is (2-phenylcyclohexyl) 3-phenylprop-2-ynoate.
What is the SMILES notation for (2-phenylcyclohexyl) 3-phenylprop-2-ynoate?
The canonical SMILES for (2-phenylcyclohexyl) 3-phenylprop-2-ynoate is O=C(C#Cc1ccccc1)OC1CCCCC1c1ccccc1.
What is the InChIKey of (2-phenylcyclohexyl) 3-phenylprop-2-ynoate?
The InChIKey is KDILHQHTMZNVSW-UHFFFAOYSA-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.
What are the key properties of (2-phenylcyclohexyl) 3-phenylprop-2-ynoate?
(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 (2-phenylcyclohexyl) 3-phenylprop-2-ynoate is sourced from PubChem (CID 15189887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).