2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid

C30H23NO6 — CID 108667689

IUPAC2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
SMILESCOc1ccccc1C1/C(=C(\O)c2ccc3ccccc3c2)C(=O)C(=O)N1c1ccc(CC(=O)O)cc1
InChIInChI=1S/C30H23NO6/c1-37-24-9-5-4-8-23(24)27-26(28(34)21-13-12-19-6-2-3-7-20(19)17-21)29(35)30(36)31(27)22-14-10-18(11-15-22)16-25(32)33/h2-15,17,27,34H,16H2,1H3,(H,32,33)/b28-26+
InChIKeyZEYRQIHGCMQUQE-BYCLXTJYSA-N
MW493.52 g/mol
LogP5.10
Rot. Bonds6

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

2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (PubChem CID 108667689) has the molecular formula C30H23NO6 and a molecular weight of 493.52 g/mol. Its IUPAC name is 2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
PubChem CID108667689
Molecular FormulaC30H23NO6
Molecular Weight493.52 g/mol
Exact Mass493.15
IUPAC Name2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
SMILESCOc1ccccc1C1/C(=C(\O)c2ccc3ccccc3c2)C(=O)C(=O)N1c1ccc(CC(=O)O)cc1
InChIInChI=1S/C30H23NO6/c1-37-24-9-5-4-8-23(24)27-26(28(34)21-13-12-19-6-2-3-7-20(19)17-21)29(35)30(36)31(27)22-14-10-18(11-15-22)16-25(32)33/h2-15,17,27,34H,16H2,1H3,(H,32,33)/b28-26+
InChIKeyZEYRQIHGCMQUQE-BYCLXTJYSA-N
XLogP5.10
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.52
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(4E)-1-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578989
2-[4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108667642
2-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108667668
2-[4-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 45457052
methyl 2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108685053
2-[4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108667681
2-[4-[(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetic acid
CID 108598962
methyl 2-[4-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108699187
methyl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108667515
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684792
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579402
2-[4-[(3Z)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108665739

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (CID 108667689) is 2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is COc1ccccc1C1/C(=C(\O)c2ccc3ccccc3c2)C(=O)C(=O)N1c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The InChIKey is ZEYRQIHGCMQUQE-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H23NO6/c1-37-24-9-5-4-8-23(24)27-26(28(34)21-13-12-19-6-2-3-7-20(19)17-21)29(35)30(36)31(27)22-14-10-18(11-15-22)16-25(32)33/h2-15,17,27,34H,16H2,1H3,(H,32,33)/b28-26+.
What are the key properties of 2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid has a molecular weight of 493.52 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 108667689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).