1-[2-(dimethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one

C21H21N3O6 — CID 18829313

IUPAC1-[2-(dimethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
SMILESCN(C)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccco2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O6/c1-22(2)10-11-23-19(14-5-3-6-15(13-14)24(28)29)18(20(26)21(23)27)17(25)9-8-16-7-4-12-30-16/h3-9,12-13,19,26H,10-11H2,1-2H3/b9-8+
InChIKeyZFODCQFZPRCZNG-CMDGGOBGSA-N
MW411.41 g/mol
LogP2.73
Rot. Bonds8

About 1-[2-(dimethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one

1-[2-(dimethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 18829313) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
PubChem CID18829313
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
SMILESCN(C)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccco2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O6/c1-22(2)10-11-23-19(14-5-3-6-15(13-14)24(28)29)18(20(26)21(23)27)17(25)9-8-16-7-4-12-30-16/h3-9,12-13,19,26H,10-11H2,1-2H3/b9-8+
InChIKeyZFODCQFZPRCZNG-CMDGGOBGSA-N
XLogP2.73
TPSA117.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(diethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 18829292
3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 18829328
1-[3-(dimethylamino)propyl]-2-(3-fluorophenyl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one
CID 6236777
2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one
CID 4912506
1-[2-(dimethylamino)ethyl]-2-(furan-2-yl)-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one
CID 4894250
1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 4899009
1-[3-(diethylamino)propyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 18829222
(2S)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 1316744
methyl 4-[1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
CID 4895275
(2S)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1357283
1-[3-(dimethylamino)propyl]-2-(furan-2-yl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one
CID 6227051
1-[3-(dimethylamino)propyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 6225405

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one (CID 18829313) is 1-[2-(dimethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one is CN(C)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccco2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The InChIKey is ZFODCQFZPRCZNG-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-22(2)10-11-23-19(14-5-3-6-15(13-14)24(28)29)18(20(26)21(23)27)17(25)9-8-16-7-4-12-30-16/h3-9,12-13,19,26H,10-11H2,1-2H3/b9-8+.
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one?
1-[2-(dimethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 411.41 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 18829313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).