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

C23H20N4O6 — CID 18829328

IUPAC3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
SMILESO=C(/C=C/c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H20N4O6/c28-19(8-7-18-6-2-13-33-18)20-21(16-4-1-5-17(14-16)27(31)32)26(23(30)22(20)29)11-3-10-25-12-9-24-15-25/h1-2,4-9,12-15,21,29H,3,10-11H2/b8-7+
InChIKeyIKUJAKJHQUOSRG-BQYQJAHWSA-N
MW448.44 g/mol
LogP3.45
Rot. Bonds9

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

3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 18829328) has the molecular formula C23H20N4O6 and a molecular weight of 448.44 g/mol. Its IUPAC name is 3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
PubChem CID18829328
Molecular FormulaC23H20N4O6
Molecular Weight448.44 g/mol
Exact Mass448.14
IUPAC Name3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
SMILESO=C(/C=C/c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H20N4O6/c28-19(8-7-18-6-2-13-33-18)20-21(16-4-1-5-17(14-16)27(31)32)26(23(30)22(20)29)11-3-10-25-12-9-24-15-25/h1-2,4-9,12-15,21,29H,3,10-11H2/b8-7+
InChIKeyIKUJAKJHQUOSRG-BQYQJAHWSA-N
XLogP3.45
TPSA131.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 6225710
2-(4-chlorophenyl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
CID 6222050
1-[2-(dimethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 18829313
3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 6225387
1-[3-(diethylamino)propyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 18829222
1-[2-(diethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 18829292
2-(3-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
CID 2910207
(2R)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 28718738
1-[3-(dimethylamino)propyl]-2-(3-fluorophenyl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one
CID 6236777
(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
CID 40862775
3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-phenyl-2H-pyrrol-5-one
CID 6226619
(2S)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1357283

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The IUPAC name of 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) is 3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one is O=C(/C=C/c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The InChIKey is IKUJAKJHQUOSRG-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H20N4O6/c28-19(8-7-18-6-2-13-33-18)20-21(16-4-1-5-17(14-16)27(31)32)26(23(30)22(20)29)11-3-10-25-12-9-24-15-25/h1-2,4-9,12-15,21,29H,3,10-11H2/b8-7+.
What are the key properties of 3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one?
3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 448.44 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 18829328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).