2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

C25H28N2O5 — CID 18829038

IUPAC2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCN(C)C)c1OC
InChIInChI=1S/C25H28N2O5/c1-26(2)15-16-27-22(18-11-8-12-20(31-3)24(18)32-4)21(23(29)25(27)30)19(28)14-13-17-9-6-5-7-10-17/h5-14,22,29H,15-16H2,1-4H3/b14-13+
InChIKeyFYQWEUXRTQXRCX-BUHFOSPRSA-N
MW436.51 g/mol
LogP3.24
Rot. Bonds9

About 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 18829038) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
PubChem CID18829038
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCN(C)C)c1OC
InChIInChI=1S/C25H28N2O5/c1-26(2)15-16-27-22(18-11-8-12-20(31-3)24(18)32-4)21(23(29)25(27)30)19(28)14-13-17-9-6-5-7-10-17/h5-14,22,29H,15-16H2,1-4H3/b14-13+
InChIKeyFYQWEUXRTQXRCX-BUHFOSPRSA-N
XLogP3.24
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189943
6-[4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid
CID 5346678
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-methylphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697191
4-[(2R)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate
CID 7430641
2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697190
3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 3132696
2-(4-tert-butylphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189947
1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697200
4-hydroxy-1-(2-methoxyethyl)-3-(3-phenylprop-2-enoyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 4697109
1-[2-(dimethylamino)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697206
1-[3-(dimethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189797
1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697074

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The IUPAC name of 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 18829038) is 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.
What is the SMILES notation for 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The canonical SMILES for 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is COc1cccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCN(C)C)c1OC.
What is the InChIKey of 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The InChIKey is FYQWEUXRTQXRCX-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-26(2)15-16-27-22(18-11-8-12-20(31-3)24(18)32-4)21(23(29)25(27)30)19(28)14-13-17-9-6-5-7-10-17/h5-14,22,29H,15-16H2,1-4H3/b14-13+.
What are the key properties of 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 436.51 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 18829038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).