(3S)-3-(4-bromophenyl)-3-diethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one

C17H21BrNO4P — CID 44542093

IUPAC(3S)-3-(4-bromophenyl)-3-diethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one
SMILESCCOP(=O)(OCC)[C@@H](CC(=O)n1cccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H21BrNO4P/c1-3-22-24(21,23-4-2)16(14-7-9-15(18)10-8-14)13-17(20)19-11-5-6-12-19/h5-12,16H,3-4,13H2,1-2H3/t16-/m0/s1
InChIKeyOFOGEZNHELRMAL-INIZCTEOSA-N
MW414.24 g/mol
LogP5.29
Rot. Bonds8

About (3S)-3-(4-bromophenyl)-3-diethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one

(3S)-3-(4-bromophenyl)-3-diethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one (PubChem CID 44542093) has the molecular formula C17H21BrNO4P and a molecular weight of 414.24 g/mol. Its IUPAC name is (3S)-3-(4-bromophenyl)-3-diethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one.

Molecular Properties

Compound Name(3S)-3-(4-bromophenyl)-3-diethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one
PubChem CID44542093
Molecular FormulaC17H21BrNO4P
Molecular Weight414.24 g/mol
Exact Mass413.04
IUPAC Name(3S)-3-(4-bromophenyl)-3-diethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one
SMILESCCOP(=O)(OCC)[C@@H](CC(=O)n1cccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H21BrNO4P/c1-3-22-24(21,23-4-2)16(14-7-9-15(18)10-8-14)13-17(20)19-11-5-6-12-19/h5-12,16H,3-4,13H2,1-2H3/t16-/m0/s1
InChIKeyOFOGEZNHELRMAL-INIZCTEOSA-N
XLogP5.29
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.24
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-Bromophenyl)carbonyl]pyrrole
CID 10634392
(3S)-3-(4-bromophenyl)-3-diethylphosphoryl-1-pyrrol-1-ylpropan-1-one
CID 46197840
(3R)-3-diethoxyphosphorylsulfanyl-3-phenyl-1-pyrrol-1-ylpropan-1-one
CID 132539480
1-(4-bromophenyl)-2-dimethoxyphosphoryl-2-methyl-1H-pyrrolizin-3-one
CID 134837922
(S)-2-(4-Bromophenyl)-4-oxo-4-(1H-pyrrol-1-yl)butanenitrile
CID 139148637
[[(1S)-1-(4-bromophenyl)-3-oxo-3-pyrrol-1-ylpropyl]-methyl-phenylphosphaniumyl]boranuide
CID 168303504
3-(4-Bromo-2-fluorophenyl)-1-(4-pyrrol-1-ylpiperidin-1-yl)propan-1-one
CID 56210273
(3S)-3-diethylphosphoryl-3-(4-fluorophenyl)-1-pyrrol-1-ylpropan-1-one
CID 101501195
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-ethoxypropyl)hexanamide
CID 45938017
2-Dimethoxyphosphoryl-3-phenyl-1-pyrrol-1-ylpropan-1-one
CID 174653965
3-(3-Chlorophenyl)-2-dimethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one
CID 175273823
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-ethylhexanamide
CID 3442286

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromophenyl)-3-diethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one?
The IUPAC name of (3S)-3-(4-bromophenyl)-3-diethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one (CID 44542093) is (3S)-3-(4-bromophenyl)-3-diethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one.
What is the SMILES notation for (3S)-3-(4-bromophenyl)-3-diethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one?
The canonical SMILES for (3S)-3-(4-bromophenyl)-3-diethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one is CCOP(=O)(OCC)[C@@H](CC(=O)n1cccc1)c1ccc(Br)cc1.
What is the InChIKey of (3S)-3-(4-bromophenyl)-3-diethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one?
The InChIKey is OFOGEZNHELRMAL-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21BrNO4P/c1-3-22-24(21,23-4-2)16(14-7-9-15(18)10-8-14)13-17(20)19-11-5-6-12-19/h5-12,16H,3-4,13H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-3-(4-bromophenyl)-3-diethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one?
(3S)-3-(4-bromophenyl)-3-diethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one has a molecular weight of 414.24 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromophenyl)-3-diethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one is sourced from PubChem (CID 44542093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).