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

C29H27NO7 — CID 108689123

IUPAC4-[[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
SMILESCOc1ccc(C2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C29H27NO7/c1-17(2)37-23-14-10-20(11-15-23)26(31)24-25(19-8-12-22(36-3)13-9-19)30(28(33)27(24)32)16-18-4-6-21(7-5-18)29(34)35/h4-15,17,25,31H,16H2,1-3H3,(H,34,35)/b26-24+
InChIKeyZAKLMHVWQFZGDY-SHHOIMCASA-N
MW501.54 g/mol
LogP4.80
Rot. Bonds8

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

4-[[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 108689123) has the molecular formula C29H27NO7 and a molecular weight of 501.54 g/mol. Its IUPAC name is 4-[[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
PubChem CID108689123
Molecular FormulaC29H27NO7
Molecular Weight501.54 g/mol
Exact Mass501.18
IUPAC Name4-[[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
SMILESCOc1ccc(C2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C29H27NO7/c1-17(2)37-23-14-10-20(11-15-23)26(31)24-25(19-8-12-22(36-3)13-9-19)30(28(33)27(24)32)16-18-4-6-21(7-5-18)29(34)35/h4-15,17,25,31H,16H2,1-3H3,(H,34,35)/b26-24+
InChIKeyZAKLMHVWQFZGDY-SHHOIMCASA-N
XLogP4.80
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.80
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

(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720719
4-[[(3E)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108689521
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6070650
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592155
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108694779
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720730
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108576843
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108599408
(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108698156
4-[[(3E)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108689086
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108655858
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720745

Frequently Asked Questions

What is the IUPAC name of 4-[[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid (CID 108689123) is 4-[[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid is COc1ccc(C2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is ZAKLMHVWQFZGDY-SHHOIMCASA-N. The full InChI is InChI=1S/C29H27NO7/c1-17(2)37-23-14-10-20(11-15-23)26(31)24-25(19-8-12-22(36-3)13-9-19)30(28(33)27(24)32)16-18-4-6-21(7-5-18)29(34)35/h4-15,17,25,31H,16H2,1-3H3,(H,34,35)/b26-24+.
What are the key properties of 4-[[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?
4-[[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 501.54 g/mol, XLogP of 4.80, 8 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-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 108689123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).