3-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propanoic acid

C23H23NO8 — CID 75354074

IUPAC3-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propanoic acid
SMILESCOc1cc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCC(=O)O)cc(OC)c1OC
InChIInChI=1S/C23H23NO8/c1-30-15-11-14(12-16(31-2)22(15)32-3)19-18(20(27)13-7-5-4-6-8-13)21(28)23(29)24(19)10-9-17(25)26/h4-8,11-12,19,27H,9-10H2,1-3H3,(H,25,26)
InChIKeyPQRLWFRASMDXPE-UHFFFAOYSA-N
MW441.44 g/mol
LogP2.61
Rot. Bonds8

About 3-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propanoic acid

3-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 75354074) has the molecular formula C23H23NO8 and a molecular weight of 441.44 g/mol. Its IUPAC name is 3-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propanoic acid
PubChem CID75354074
Molecular FormulaC23H23NO8
Molecular Weight441.44 g/mol
Exact Mass441.14
IUPAC Name3-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propanoic acid
SMILESCOc1cc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCC(=O)O)cc(OC)c1OC
InChIInChI=1S/C23H23NO8/c1-30-15-11-14(12-16(31-2)22(15)32-3)19-18(20(27)13-7-5-4-6-8-13)21(28)23(29)24(19)10-9-17(25)26/h4-8,11-12,19,27H,9-10H2,1-3H3,(H,25,26)
InChIKeyPQRLWFRASMDXPE-UHFFFAOYSA-N
XLogP2.61
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(3,4-Dimethoxy-phenyl)-4-(4-fluoro-benzoyl)-3-hydroxy-1-(3-morpholin-4-yl-propyl)-1,5-dihydro-pyrrol-2-one
CID 6618292
Methyl 1-[(4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 384217
3-(3,4-dimethoxyphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 3569592
2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 5344108
(2R,3R,4S)-1-Dibutylcarbamoylmethyl-4-(2,4-dimethoxy-phenyl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10530156
(2R,3R,4S)-4-(3,4-Dimethoxy-phenyl)-2-(4-methoxy-phenyl)-1-[(methyl-propyl-carbamoyl)-methyl]-pyrrolidine-3-carboxylic acid
CID 10672060
(2R,3R,4S)-4-(2,4-Dimethoxy-phenyl)-2-(4-methoxy-phenyl)-1-[(methyl-propyl-carbamoyl)-methyl]-pyrrolidine-3-carboxylic acid
CID 10814222
3-(3,4-Dimethoxyphenyl)-4-(3-methoxyphenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-2,5-dione
CID 134150840
3-(3,4-Dimethoxyphenyl)-4-(4-methoxyphenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-2,5-dione
CID 134150928
5-(2,6-Dimethoxyphenyl)-1-(4-methoxy-3-(trifluoromethoxy)benzyl)-3-methylpyrrolidin-2-one
CID 69081747
1-(4-(Difluoromethoxy)-3-methoxybenzyl)-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one
CID 69083743
3-Pyrrolidinecarboxylic acid, 2-(3,4-dimethoxyphenyl)-1-methyl-5-oxo-
CID 4532745

Frequently Asked Questions

What is the IUPAC name of 3-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propanoic acid (CID 75354074) is 3-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propanoic acid is COc1cc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCC(=O)O)cc(OC)c1OC.
What is the InChIKey of 3-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propanoic acid?
The InChIKey is PQRLWFRASMDXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO8/c1-30-15-11-14(12-16(31-2)22(15)32-3)19-18(20(27)13-7-5-4-6-8-13)21(28)23(29)24(19)10-9-17(25)26/h4-8,11-12,19,27H,9-10H2,1-3H3,(H,25,26).
What are the key properties of 3-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propanoic acid?
3-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 441.44 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 75354074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).