4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

C34H36N2O6 — CID 4697251

IUPAC4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCc1ccccc1
InChIInChI=1S/C34H36N2O6/c1-40-30-23-27(14-16-29(30)42-24-26-11-6-3-7-12-26)32-31(28(37)15-13-25-9-4-2-5-10-25)33(38)34(39)36(32)18-8-17-35-19-21-41-22-20-35/h2-7,9-16,23,32,38H,8,17-22,24H2,1H3
InChIKeyKESMGABQRIMZCC-UHFFFAOYSA-N
MW568.67 g/mol
LogP4.97
Rot. Bonds12

About 4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4697251) has the molecular formula C34H36N2O6 and a molecular weight of 568.67 g/mol. Its IUPAC name is 4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
PubChem CID4697251
Molecular FormulaC34H36N2O6
Molecular Weight568.67 g/mol
Exact Mass568.26
IUPAC Name4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCc1ccccc1
InChIInChI=1S/C34H36N2O6/c1-40-30-23-27(14-16-29(30)42-24-26-11-6-3-7-12-26)32-31(28(37)15-13-25-9-4-2-5-10-25)33(38)34(39)36(32)18-8-17-35-19-21-41-22-20-35/h2-7,9-16,23,32,38H,8,17-22,24H2,1H3
InChIKeyKESMGABQRIMZCC-UHFFFAOYSA-N
XLogP4.97
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.67
LogP ≤ 54.97
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-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697610
4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697259
(2R)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 28716696
2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190012
4-hydroxy-1-(2-morpholin-4-ylethyl)-2-(3-phenylmethoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190052
2-(4-ethoxy-3-methoxyphenyl)-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 71962860
2-(4-ethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 5196072
(2R)-2-(4-tert-butylphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 28699045
4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-pyridin-4-yl-2H-pyrrol-5-one
CID 18829089
2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697628
1-[3-(dimethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189797
2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3376834

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4697251) is 4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCc1ccccc1.
What is the InChIKey of 4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The InChIKey is KESMGABQRIMZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O6/c1-40-30-23-27(14-16-29(30)42-24-26-11-6-3-7-12-26)32-31(28(37)15-13-25-9-4-2-5-10-25)33(38)34(39)36(32)18-8-17-35-19-21-41-22-20-35/h2-7,9-16,23,32,38H,8,17-22,24H2,1H3.
What are the key properties of 4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 568.67 g/mol, XLogP of 4.97, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4697251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).