(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C32H28N2O5 — CID 108579934

IUPAC(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1/C(=C(\O)c2ccc(OCc3ccccc3)c(C)c2)C(=O)C(=O)N1Cc1ccncc1
InChIInChI=1S/C32H28N2O5/c1-21-18-24(12-13-26(21)39-20-23-8-4-3-5-9-23)30(35)28-29(25-10-6-7-11-27(25)38-2)34(32(37)31(28)36)19-22-14-16-33-17-15-22/h3-18,29,35H,19-20H2,1-2H3/b30-28+
InChIKeyDIDPVMXGVBAQLG-SJCQXOIGSA-N
MW520.59 g/mol
LogP5.60
Rot. Bonds8

About (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108579934) has the molecular formula C32H28N2O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108579934
Molecular FormulaC32H28N2O5
Molecular Weight520.59 g/mol
Exact Mass520.20
IUPAC Name(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1/C(=C(\O)c2ccc(OCc3ccccc3)c(C)c2)C(=O)C(=O)N1Cc1ccncc1
InChIInChI=1S/C32H28N2O5/c1-21-18-24(12-13-26(21)39-20-23-8-4-3-5-9-23)30(35)28-29(25-10-6-7-11-27(25)38-2)34(32(37)31(28)36)19-22-14-16-33-17-15-22/h3-18,29,35H,19-20H2,1-2H3/b30-28+
InChIKeyDIDPVMXGVBAQLG-SJCQXOIGSA-N
XLogP5.60
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 55.60
H-Bond Donors ≤ 51
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

(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108579890
(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5448867
(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606405
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108660168
(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6260248
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108634524
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587130
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631881
(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108667954
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108579947
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98115730
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632910

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 108579934) is (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is COc1ccccc1C1/C(=C(\O)c2ccc(OCc3ccccc3)c(C)c2)C(=O)C(=O)N1Cc1ccncc1.
What is the InChIKey of (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is DIDPVMXGVBAQLG-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H28N2O5/c1-21-18-24(12-13-26(21)39-20-23-8-4-3-5-9-23)30(35)28-29(25-10-6-7-11-27(25)38-2)34(32(37)31(28)36)19-22-14-16-33-17-15-22/h3-18,29,35H,19-20H2,1-2H3/b30-28+.
What are the key properties of (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 520.59 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108579934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).