1-bromo-2-(1-diphenylphosphoryloxyethyl)benzene

C20H18BrO2P — CID 15877454

IUPAC1-bromo-2-(1-diphenylphosphoryloxyethyl)benzene
SMILESCC(OP(=O)(c1ccccc1)c1ccccc1)c1ccccc1Br
InChIInChI=1S/C20H18BrO2P/c1-16(19-14-8-9-15-20(19)21)23-24(22,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16H,1H3
InChIKeyCMFSMDTZQXAJQJ-UHFFFAOYSA-N
MW401.24 g/mol
LogP5.46
Rot. Bonds5

About 1-bromo-2-(1-diphenylphosphoryloxyethyl)benzene

1-bromo-2-(1-diphenylphosphoryloxyethyl)benzene (PubChem CID 15877454) has the molecular formula C20H18BrO2P and a molecular weight of 401.24 g/mol. Its IUPAC name is 1-bromo-2-(1-diphenylphosphoryloxyethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-(1-diphenylphosphoryloxyethyl)benzene
PubChem CID15877454
Molecular FormulaC20H18BrO2P
Molecular Weight401.24 g/mol
Exact Mass400.02
IUPAC Name1-bromo-2-(1-diphenylphosphoryloxyethyl)benzene
SMILESCC(OP(=O)(c1ccccc1)c1ccccc1)c1ccccc1Br
InChIInChI=1S/C20H18BrO2P/c1-16(19-14-8-9-15-20(19)21)23-24(22,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16H,1H3
InChIKeyCMFSMDTZQXAJQJ-UHFFFAOYSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.24
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[5-diphenylphosphoryloxyheptan-3-yloxy(phenyl)phosphoryl]benzene
CID 90416942
[(1S)-1-(2-bromophenyl)ethyl] acetate
CID 130609094
O-[1-(2-bromophenyl)ethyl]hydroxylamine
CID 117104899
[3,3-dimethylbutan-2-yloxy(phenyl)phosphoryl]benzene
CID 12869475
[(4-diphenylphosphoryloxy-3,3-dimethylpentan-2-yl)oxy-phenylphosphoryl]benzene
CID 90416172
1-(2-bromophenyl)ethyl propanoate
CID 174661782
1-(2-bromophenyl)ethyl 2-methylprop-2-enoate
CID 140663803
1-diphenylphosphoryloxy-2-propan-2-ylbenzene
CID 118862439
[(1S)-1-(2-bromophenyl)ethyl] (2S)-2-methoxy-2-phenylacetate
CID 10066387
(4-diphenylphosphoryloxy-6-methylheptan-2-yl) benzoate
CID 90417871
(1S)-1-(2-bromophenyl)ethanol
CID 6950331
(1S)-1-(2-bromophenyl)ethanol
CID 139073913

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(1-diphenylphosphoryloxyethyl)benzene?
The IUPAC name of 1-bromo-2-(1-diphenylphosphoryloxyethyl)benzene (CID 15877454) is 1-bromo-2-(1-diphenylphosphoryloxyethyl)benzene.
What is the SMILES notation for 1-bromo-2-(1-diphenylphosphoryloxyethyl)benzene?
The canonical SMILES for 1-bromo-2-(1-diphenylphosphoryloxyethyl)benzene is CC(OP(=O)(c1ccccc1)c1ccccc1)c1ccccc1Br.
What is the InChIKey of 1-bromo-2-(1-diphenylphosphoryloxyethyl)benzene?
The InChIKey is CMFSMDTZQXAJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrO2P/c1-16(19-14-8-9-15-20(19)21)23-24(22,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16H,1H3.
What are the key properties of 1-bromo-2-(1-diphenylphosphoryloxyethyl)benzene?
1-bromo-2-(1-diphenylphosphoryloxyethyl)benzene has a molecular weight of 401.24 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(1-diphenylphosphoryloxyethyl)benzene is sourced from PubChem (CID 15877454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).