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

C26H22N2O5 — CID 6190116

IUPAC4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O
InChIInChI=1S/C26H22N2O5/c1-33-22-14-19(10-12-20(22)29)24-23(21(30)11-9-17-6-3-2-4-7-17)25(31)26(32)28(24)16-18-8-5-13-27-15-18/h2-15,24,29,31H,16H2,1H3/b11-9+
InChIKeyATWBWNCTHNIFKG-PKNBQFBNSA-N
MW442.47 g/mol
LogP3.97
Rot. Bonds7

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

4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (PubChem CID 6190116) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
PubChem CID6190116
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O
InChIInChI=1S/C26H22N2O5/c1-33-22-14-19(10-12-20(22)29)24-23(21(30)11-9-17-6-3-2-4-7-17)25(31)26(32)28(24)16-18-8-5-13-27-15-18/h2-15,24,29,31H,16H2,1H3/b11-9+
InChIKeyATWBWNCTHNIFKG-PKNBQFBNSA-N
XLogP3.97
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 6190119
(2S)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 1130668
4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 6190109
methyl 4-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate
CID 6190131
2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 4697400
(2R)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 27305443
1-(furan-2-ylmethyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6260499
4-hydroxy-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 4697394
4-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]butanoic acid
CID 3134087
3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 6226186
4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697610
methyl 4-[1-benzyl-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate
CID 6004699

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (CID 6190116) is 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O.
What is the InChIKey of 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is ATWBWNCTHNIFKG-PKNBQFBNSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-33-22-14-19(10-12-20(22)29)24-23(21(30)11-9-17-6-3-2-4-7-17)25(31)26(32)28(24)16-18-8-5-13-27-15-18/h2-15,24,29,31H,16H2,1H3/b11-9+.
What are the key properties of 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 442.47 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 6190116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).