4-[[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid

C30H29NO7 — CID 108689555

IUPAC4-[[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
SMILESCOc1cccc(C2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C30H29NO7/c1-18(2)17-38-23-13-11-20(12-14-23)27(32)25-26(22-5-4-6-24(15-22)37-3)31(29(34)28(25)33)16-19-7-9-21(10-8-19)30(35)36/h4-15,18,26,32H,16-17H2,1-3H3,(H,35,36)/b27-25+
InChIKeySBVXXMGUJXTQPH-IMVLJIQESA-N
MW515.56 g/mol
LogP5.05
Rot. Bonds9

About 4-[[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid

4-[[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 108689555) has the molecular formula C30H29NO7 and a molecular weight of 515.56 g/mol. Its IUPAC name is 4-[[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
PubChem CID108689555
Molecular FormulaC30H29NO7
Molecular Weight515.56 g/mol
Exact Mass515.19
IUPAC Name4-[[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
SMILESCOc1cccc(C2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C30H29NO7/c1-18(2)17-38-23-13-11-20(12-14-23)27(32)25-26(22-5-4-6-24(15-22)37-3)31(29(34)28(25)33)16-19-7-9-21(10-8-19)30(35)36/h4-15,18,26,32H,16-17H2,1-3H3,(H,35,36)/b27-25+
InChIKeySBVXXMGUJXTQPH-IMVLJIQESA-N
XLogP5.05
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.56
LogP ≤ 55.05
H-Bond Donors ≤ 52
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-[[(3E)-3-[hydroxy(phenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108689514
4-[[(3E)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108689086
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108689642
4-[[(3E)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108689521
methyl 4-[[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108698920
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108585027
1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 3378055
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108693089
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108636989
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108694129
4-[[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108689526
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108699951

Frequently Asked Questions

What is the IUPAC name of 4-[[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid (CID 108689555) is 4-[[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid is COc1cccc(C2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2Cc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is SBVXXMGUJXTQPH-IMVLJIQESA-N. The full InChI is InChI=1S/C30H29NO7/c1-18(2)17-38-23-13-11-20(12-14-23)27(32)25-26(22-5-4-6-24(15-22)37-3)31(29(34)28(25)33)16-19-7-9-21(10-8-19)30(35)36/h4-15,18,26,32H,16-17H2,1-3H3,(H,35,36)/b27-25+.
What are the key properties of 4-[[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?
4-[[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 515.56 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 108689555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).