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

C35H31NO5 — CID 4697610

IUPAC4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C35H31NO5/c1-40-31-23-28(18-20-30(31)41-24-27-15-9-4-10-16-27)33-32(29(37)19-17-25-11-5-2-6-12-25)34(38)35(39)36(33)22-21-26-13-7-3-8-14-26/h2-20,23,33,38H,21-22,24H2,1H3
InChIKeyKBMODXDWBDPLEK-UHFFFAOYSA-N
MW545.64 g/mol
LogP6.49
Rot. Bonds11

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

4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4697610) has the molecular formula C35H31NO5 and a molecular weight of 545.64 g/mol. Its IUPAC name is 4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
PubChem CID4697610
Molecular FormulaC35H31NO5
Molecular Weight545.64 g/mol
Exact Mass545.22
IUPAC Name4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C35H31NO5/c1-40-31-23-28(18-20-30(31)41-24-27-15-9-4-10-16-27)33-32(29(37)19-17-25-11-5-2-6-12-25)34(38)35(39)36(33)22-21-26-13-7-3-8-14-26/h2-20,23,33,38H,21-22,24H2,1H3
InChIKeyKBMODXDWBDPLEK-UHFFFAOYSA-N
XLogP6.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697628
4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697251
1-[3-(dimethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189797
2-(4-bromophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697591
4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-propanoyl-1-propyl-2H-pyrrol-5-one
CID 108703194
4-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]butanoic acid
CID 3134087
4-hydroxy-1-(2-methoxyethyl)-3-(3-phenylprop-2-enoyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 4697109
ethyl 2-[4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6188906
1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696919
2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4711413
4-hydroxy-2-(4-nitrophenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697588
4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 6190116

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4697610) is 4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of 4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The InChIKey is KBMODXDWBDPLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31NO5/c1-40-31-23-28(18-20-30(31)41-24-27-15-9-4-10-16-27)33-32(29(37)19-17-25-11-5-2-6-12-25)34(38)35(39)36(33)22-21-26-13-7-3-8-14-26/h2-20,23,33,38H,21-22,24H2,1H3.
What are the key properties of 4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 545.64 g/mol, XLogP of 6.49, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4697610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).