4-[(2S,3Z)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid

C22H21NO7 — CID 40641817

IUPAC4-[(2S,3Z)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESCOc1cc([C@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)O)ccc1O
InChIInChI=1S/C22H21NO7/c1-30-16-12-14(9-10-15(16)24)19-18(20(27)13-6-3-2-4-7-13)21(28)22(29)23(19)11-5-8-17(25)26/h2-4,6-7,9-10,12,19,24,27H,5,8,11H2,1H3,(H,25,26)/b20-18-/t19-/m0/s1
InChIKeyKGVVOZSEQGROEE-HQMFNGAOSA-N
MW411.41 g/mol
LogP2.69
Rot. Bonds7

About 4-[(2S,3Z)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid

4-[(2S,3Z)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid (PubChem CID 40641817) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is 4-[(2S,3Z)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2S,3Z)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
PubChem CID40641817
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Name4-[(2S,3Z)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESCOc1cc([C@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)O)ccc1O
InChIInChI=1S/C22H21NO7/c1-30-16-12-14(9-10-15(16)24)19-18(20(27)13-6-3-2-4-7-13)21(28)22(29)23(19)11-5-8-17(25)26/h2-4,6-7,9-10,12,19,24,27H,5,8,11H2,1H3,(H,25,26)/b20-18-/t19-/m0/s1
InChIKeyKGVVOZSEQGROEE-HQMFNGAOSA-N
XLogP2.69
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3783942
6-[(3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 5346770
(4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 5291523
3-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 40601983
3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 7013212
4-[3-[hydroxy(phenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 2879245
5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 4689309
(4E)-1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6238592
(5S)-5-(3,4-dimethoxyphenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7008291
4-[(4E,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid
CID 5441843
(4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169825
4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5345561

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3Z)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[(2S,3Z)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid (CID 40641817) is 4-[(2S,3Z)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(2S,3Z)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(2S,3Z)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid is COc1cc([C@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)O)ccc1O.
What is the InChIKey of 4-[(2S,3Z)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The InChIKey is KGVVOZSEQGROEE-HQMFNGAOSA-N. The full InChI is InChI=1S/C22H21NO7/c1-30-16-12-14(9-10-15(16)24)19-18(20(27)13-6-3-2-4-7-13)21(28)22(29)23(19)11-5-8-17(25)26/h2-4,6-7,9-10,12,19,24,27H,5,8,11H2,1H3,(H,25,26)/b20-18-/t19-/m0/s1.
What are the key properties of 4-[(2S,3Z)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid?
4-[(2S,3Z)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid has a molecular weight of 411.41 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3Z)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 40641817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).