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

C28H26N2O6 — CID 6190119

IUPAC4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC
InChIInChI=1S/C28H26N2O6/c1-34-22-14-20(15-23(35-2)27(22)36-3)25-24(21(31)12-11-18-8-5-4-6-9-18)26(32)28(33)30(25)17-19-10-7-13-29-16-19/h4-16,25,32H,17H2,1-3H3/b12-11+
InChIKeyQXVVLGSFUXQCDI-VAWYXSNFSA-N
MW486.52 g/mol
LogP4.29
Rot. Bonds9

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

4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 6190119) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
PubChem CID6190119
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Name4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC
InChIInChI=1S/C28H26N2O6/c1-34-22-14-20(15-23(35-2)27(22)36-3)25-24(21(31)12-11-18-8-5-4-6-9-18)26(32)28(33)30(25)17-19-10-7-13-29-16-19/h4-16,25,32H,17H2,1-3H3/b12-11+
InChIKeyQXVVLGSFUXQCDI-VAWYXSNFSA-N
XLogP4.29
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-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
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702516
4-hydroxy-1-(2-methoxyethyl)-3-(3-phenylprop-2-enoyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 4697109
4-hydroxy-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 4697394
1-(furan-2-ylmethyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 4697421
4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702520
(2R)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 27305443
4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 2919516
(2S)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 1130668

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (CID 6190119) is 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC.
What is the InChIKey of 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is QXVVLGSFUXQCDI-VAWYXSNFSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-34-22-14-20(15-23(35-2)27(22)36-3)25-24(21(31)12-11-18-8-5-4-6-9-18)26(32)28(33)30(25)17-19-10-7-13-29-16-19/h4-16,25,32H,17H2,1-3H3/b12-11+.
What are the key properties of 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 486.52 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 6190119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).