4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

C25H20N2O4 — CID 6190109

IUPAC4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
SMILESO=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccc(O)cc1
InChIInChI=1S/C25H20N2O4/c28-20-11-9-19(10-12-20)23-22(21(29)13-8-17-5-2-1-3-6-17)24(30)25(31)27(23)16-18-7-4-14-26-15-18/h1-15,23,28,30H,16H2/b13-8+
InChIKeyPDGCLUXXXIYZCZ-MDWZMJQESA-N
MW412.45 g/mol
LogP3.97
Rot. Bonds6

About 4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (PubChem CID 6190109) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
PubChem CID6190109
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
SMILESO=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccc(O)cc1
InChIInChI=1S/C25H20N2O4/c28-20-11-9-19(10-12-20)23-22(21(29)13-8-17-5-2-1-3-6-17)24(30)25(31)27(23)16-18-7-4-14-26-15-18/h1-15,23,28,30H,16H2/b13-8+
InChIKeyPDGCLUXXXIYZCZ-MDWZMJQESA-N
XLogP3.97
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate
CID 6190131
(2R)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 27305443
4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 6190116
4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 6190119
1-benzyl-2-(4-chlorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190247
3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 4871056
4-hydroxy-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 4697394
2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 4697400
3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 649635
(2S)-3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 699369
methyl 4-[1-benzyl-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate
CID 6004699
3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 4870375

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (CID 6190109) is 4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccc(O)cc1.
What is the InChIKey of 4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is PDGCLUXXXIYZCZ-MDWZMJQESA-N. The full InChI is InChI=1S/C25H20N2O4/c28-20-11-9-19(10-12-20)23-22(21(29)13-8-17-5-2-1-3-6-17)24(30)25(31)27(23)16-18-7-4-14-26-15-18/h1-15,23,28,30H,16H2/b13-8+.
What are the key properties of 4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 412.45 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 6190109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).