2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid

C20H16ClNO7 — CID 156580047

IUPAC2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
SMILESCOc1cc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CC(=O)O)ccc1O
InChIInChI=1S/C20H16ClNO7/c1-29-14-8-11(4-7-13(14)23)17-16(18(26)10-2-5-12(21)6-3-10)19(27)20(28)22(17)9-15(24)25/h2-8,17,23,26H,9H2,1H3,(H,24,25)/b18-16+
InChIKeyWTOCEBAXTXYRQH-FBMGVBCBSA-N
MW417.80 g/mol
LogP2.56
Rot. Bonds5

About 2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid

2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid (PubChem CID 156580047) has the molecular formula C20H16ClNO7 and a molecular weight of 417.80 g/mol. Its IUPAC name is 2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
PubChem CID156580047
Molecular FormulaC20H16ClNO7
Molecular Weight417.80 g/mol
Exact Mass417.06
IUPAC Name2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
SMILESCOc1cc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CC(=O)O)ccc1O
InChIInChI=1S/C20H16ClNO7/c1-29-14-8-11(4-7-13(14)23)17-16(18(26)10-2-5-12(21)6-3-10)19(27)20(28)22(17)9-15(24)25/h2-8,17,23,26H,9H2,1H3,(H,24,25)/b18-16+
InChIKeyWTOCEBAXTXYRQH-FBMGVBCBSA-N
XLogP2.56
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.80
LogP ≤ 52.56
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

4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3147603
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6494175
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98374117
3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 7013212
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3141383
4-[(2S,3Z)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 40641817
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-methylpropyl)pyrrolidine-2,3-dione
CID 1071600
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[(2S)-2-hydroxypropyl]pyrrolidine-2,3-dione
CID 1078375
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-hexadecylpyrrolidine-2,3-dione
CID 6250731
(4E,5S)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 98329531
1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3379649
(4E)-1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6238592

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid (CID 156580047) is 2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid is COc1cc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CC(=O)O)ccc1O.
What is the InChIKey of 2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid?
The InChIKey is WTOCEBAXTXYRQH-FBMGVBCBSA-N. The full InChI is InChI=1S/C20H16ClNO7/c1-29-14-8-11(4-7-13(14)23)17-16(18(26)10-2-5-12(21)6-3-10)19(27)20(28)22(17)9-15(24)25/h2-8,17,23,26H,9H2,1H3,(H,24,25)/b18-16+.
What are the key properties of 2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid?
2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid has a molecular weight of 417.80 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 156580047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).