[(1S,2S)-2-phenylselanylcyclohexyl] (2R)-2-naphthalen-1-ylpropanoate

C25H26O2Se — CID 102142355

IUPAC[(1S,2S)-2-phenylselanylcyclohexyl] (2R)-2-naphthalen-1-ylpropanoate
SMILESC[C@@H](C(=O)O[C@H]1CCCC[C@@H]1[Se]c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C25H26O2Se/c1-18(21-15-9-11-19-10-5-6-14-22(19)21)25(26)27-23-16-7-8-17-24(23)28-20-12-3-2-4-13-20/h2-6,9-15,18,23-24H,7-8,16-17H2,1H3/t18-,23+,24+/m1/s1
InChIKeyJEUCOQMVBWBGJH-DKLXNKCPSA-N
MW437.44 g/mol
LogP5.25
Rot. Bonds5

About [(1S,2S)-2-phenylselanylcyclohexyl] (2R)-2-naphthalen-1-ylpropanoate

[(1S,2S)-2-phenylselanylcyclohexyl] (2R)-2-naphthalen-1-ylpropanoate (PubChem CID 102142355) has the molecular formula C25H26O2Se and a molecular weight of 437.44 g/mol. Its IUPAC name is [(1S,2S)-2-phenylselanylcyclohexyl] (2R)-2-naphthalen-1-ylpropanoate.

Molecular Properties

Compound Name[(1S,2S)-2-phenylselanylcyclohexyl] (2R)-2-naphthalen-1-ylpropanoate
PubChem CID102142355
Molecular FormulaC25H26O2Se
Molecular Weight437.44 g/mol
Exact Mass438.11
IUPAC Name[(1S,2S)-2-phenylselanylcyclohexyl] (2R)-2-naphthalen-1-ylpropanoate
SMILESC[C@@H](C(=O)O[C@H]1CCCC[C@@H]1[Se]c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C25H26O2Se/c1-18(21-15-9-11-19-10-5-6-14-22(19)21)25(26)27-23-16-7-8-17-24(23)28-20-12-3-2-4-13-20/h2-6,9-15,18,23-24H,7-8,16-17H2,1H3/t18-,23+,24+/m1/s1
InChIKeyJEUCOQMVBWBGJH-DKLXNKCPSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.44
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-naphthalen-1-ylpropanoic acid
CID 144663129
1-[(2-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3481249
2-(2-methylcyclohexyl)oxy-1-naphthalen-1-ylethanamine
CID 43094021
2-naphthalen-1-ylpropanehydrazide
CID 116843953
N,N',2-trimethyl-N'-[(2S)-2-naphthalen-1-ylpropanoyl]propanehydrazide
CID 27877300
[cyclohexyl(naphthalen-1-yl)methyl] acetate
CID 150589052
N,N-diethyl-2-naphthalen-1-ylpropanamide
CID 15100949
benzyl (3R)-3-naphthalen-1-ylbutanoate
CID 170621952
diethyl 2-[(S)-naphthalen-1-yl-[(1S)-2-oxocyclohexyl]methyl]propanedioate
CID 16681484
2-cyclopropyl-1-naphthalen-1-ylpropan-1-amine
CID 83153913
1-naphthalen-1-ylethyl carbamate
CID 14959373
2-cyclopentylsulfanyl-1-naphthalen-1-ylethanamine
CID 64627941

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-phenylselanylcyclohexyl] (2R)-2-naphthalen-1-ylpropanoate?
The IUPAC name of [(1S,2S)-2-phenylselanylcyclohexyl] (2R)-2-naphthalen-1-ylpropanoate (CID 102142355) is [(1S,2S)-2-phenylselanylcyclohexyl] (2R)-2-naphthalen-1-ylpropanoate.
What is the SMILES notation for [(1S,2S)-2-phenylselanylcyclohexyl] (2R)-2-naphthalen-1-ylpropanoate?
The canonical SMILES for [(1S,2S)-2-phenylselanylcyclohexyl] (2R)-2-naphthalen-1-ylpropanoate is C[C@@H](C(=O)O[C@H]1CCCC[C@@H]1[Se]c1ccccc1)c1cccc2ccccc12.
What is the InChIKey of [(1S,2S)-2-phenylselanylcyclohexyl] (2R)-2-naphthalen-1-ylpropanoate?
The InChIKey is JEUCOQMVBWBGJH-DKLXNKCPSA-N. The full InChI is InChI=1S/C25H26O2Se/c1-18(21-15-9-11-19-10-5-6-14-22(19)21)25(26)27-23-16-7-8-17-24(23)28-20-12-3-2-4-13-20/h2-6,9-15,18,23-24H,7-8,16-17H2,1H3/t18-,23+,24+/m1/s1.
What are the key properties of [(1S,2S)-2-phenylselanylcyclohexyl] (2R)-2-naphthalen-1-ylpropanoate?
[(1S,2S)-2-phenylselanylcyclohexyl] (2R)-2-naphthalen-1-ylpropanoate has a molecular weight of 437.44 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-phenylselanylcyclohexyl] (2R)-2-naphthalen-1-ylpropanoate is sourced from PubChem (CID 102142355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).