diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]ethyl]azanium

C25H29N2O3+ — CID 7429172

IUPACdiethyl-[2-[(2R)-4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]ethyl]azanium
SMILESCC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C25H28N2O3/c1-3-26(4-2)17-18-27-23(20-13-9-6-10-14-20)22(24(29)25(27)30)21(28)16-15-19-11-7-5-8-12-19/h5-16,23,29H,3-4,17-18H2,1-2H3/p+1/b16-15+/t23-/m1/s1
InChIKeyRZMYPCSNEHEULF-POICXBNUSA-O
MW405.52 g/mol
LogP2.59
Rot. Bonds9

About diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]ethyl]azanium

diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]ethyl]azanium (PubChem CID 7429172) has the molecular formula C25H29N2O3+ and a molecular weight of 405.52 g/mol. Its IUPAC name is diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[(2R)-4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]ethyl]azanium
PubChem CID7429172
Molecular FormulaC25H29N2O3+
Molecular Weight405.52 g/mol
Exact Mass405.22
IUPAC Namediethyl-[2-[(2R)-4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]ethyl]azanium
SMILESCC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C25H28N2O3/c1-3-26(4-2)17-18-27-23(20-13-9-6-10-14-20)22(24(29)25(27)30)21(28)16-15-19-11-7-5-8-12-19/h5-16,23,29H,3-4,17-18H2,1-2H3/p+1/b16-15+/t23-/m1/s1
InChIKeyRZMYPCSNEHEULF-POICXBNUSA-O
XLogP2.59
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]ethyl-diethylazanium
CID 6957021
4-hydroxy-1-(2-methoxyethyl)-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697090
2-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 5345186
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189943
2-(4-bromophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697591
(2R)-2-(4-chlorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1496312
2-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697541
(2S)-4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1112545
4-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid
CID 92972288
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-methylphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697191
2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 2878434
2-(4-bromophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697147

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]ethyl]azanium?
The IUPAC name of diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]ethyl]azanium (CID 7429172) is diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]ethyl]azanium?
The canonical SMILES for diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]ethyl]azanium is CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]ethyl]azanium?
The InChIKey is RZMYPCSNEHEULF-POICXBNUSA-O. The full InChI is InChI=1S/C25H28N2O3/c1-3-26(4-2)17-18-27-23(20-13-9-6-10-14-20)22(24(29)25(27)30)21(28)16-15-19-11-7-5-8-12-19/h5-16,23,29H,3-4,17-18H2,1-2H3/p+1/b16-15+/t23-/m1/s1.
What are the key properties of diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]ethyl]azanium?
diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]ethyl]azanium has a molecular weight of 405.52 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]ethyl]azanium is sourced from PubChem (CID 7429172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).