1-[2-(2-bromophenyl)ethynylselanyl]-3-phenoxypropan-2-ol

C17H15BrO2Se — CID 169448096

IUPAC1-[2-(2-bromophenyl)ethynylselanyl]-3-phenoxypropan-2-ol
SMILESOC(COc1ccccc1)C[Se]C#Cc1ccccc1Br
InChIInChI=1S/C17H15BrO2Se/c18-17-9-5-4-6-14(17)10-11-21-13-15(19)12-20-16-7-2-1-3-8-16/h1-9,15,19H,12-13H2
InChIKeyXGMAHBNECHBWQS-UHFFFAOYSA-N
MW410.17 g/mol
LogP3.32
Rot. Bonds5

About 1-[2-(2-bromophenyl)ethynylselanyl]-3-phenoxypropan-2-ol

1-[2-(2-bromophenyl)ethynylselanyl]-3-phenoxypropan-2-ol (PubChem CID 169448096) has the molecular formula C17H15BrO2Se and a molecular weight of 410.17 g/mol. Its IUPAC name is 1-[2-(2-bromophenyl)ethynylselanyl]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[2-(2-bromophenyl)ethynylselanyl]-3-phenoxypropan-2-ol
PubChem CID169448096
Molecular FormulaC17H15BrO2Se
Molecular Weight410.17 g/mol
Exact Mass409.94
IUPAC Name1-[2-(2-bromophenyl)ethynylselanyl]-3-phenoxypropan-2-ol
SMILESOC(COc1ccccc1)C[Se]C#Cc1ccccc1Br
InChIInChI=1S/C17H15BrO2Se/c18-17-9-5-4-6-14(17)10-11-21-13-15(19)12-20-16-7-2-1-3-8-16/h1-9,15,19H,12-13H2
InChIKeyXGMAHBNECHBWQS-UHFFFAOYSA-N
XLogP3.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.17
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-[2-[4-(2-methylpropoxy)phenyl]ethynyl]benzene
CID 139474548
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
3-phenoxypropane-1,2-diol
CID 158587241
(2R)-1-fluoro-3-phenoxypropan-2-ol
CID 100942917
3-phenoxypropane-1,2-diol
CID 10857
actinium;3-phenoxypropane-1,2-diol
CID 22981458
1-(iodoamino)-3-phenoxypropan-2-ol
CID 89357647
1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol
CID 4019354
2-(phenoxymethyl)propane-1,1,3,3-tetrol
CID 173269975
1-aminooxy-3-phenoxypropan-2-ol
CID 13273091
1-(2-bromo-4-chloroanilino)-3-phenoxypropan-2-ol
CID 81270786
[(2S)-2-hydroxy-3-phenoxypropyl] nitrate
CID 177409654

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenyl)ethynylselanyl]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[2-(2-bromophenyl)ethynylselanyl]-3-phenoxypropan-2-ol (CID 169448096) is 1-[2-(2-bromophenyl)ethynylselanyl]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[2-(2-bromophenyl)ethynylselanyl]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[2-(2-bromophenyl)ethynylselanyl]-3-phenoxypropan-2-ol is OC(COc1ccccc1)C[Se]C#Cc1ccccc1Br.
What is the InChIKey of 1-[2-(2-bromophenyl)ethynylselanyl]-3-phenoxypropan-2-ol?
The InChIKey is XGMAHBNECHBWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO2Se/c18-17-9-5-4-6-14(17)10-11-21-13-15(19)12-20-16-7-2-1-3-8-16/h1-9,15,19H,12-13H2.
What are the key properties of 1-[2-(2-bromophenyl)ethynylselanyl]-3-phenoxypropan-2-ol?
1-[2-(2-bromophenyl)ethynylselanyl]-3-phenoxypropan-2-ol has a molecular weight of 410.17 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenyl)ethynylselanyl]-3-phenoxypropan-2-ol is sourced from PubChem (CID 169448096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).