(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

C27H25NO5 — CID 108606160

IUPAC(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3OC)C2c2ccccc2C)c1
InChIInChI=1S/C27H25NO5/c1-4-33-19-12-9-11-18(16-19)28-24(20-13-6-5-10-17(20)2)23(26(30)27(28)31)25(29)21-14-7-8-15-22(21)32-3/h5-16,24,29H,4H2,1-3H3/b25-23+
InChIKeyPTLGTCHWRGQEBE-WJTDDFOZSA-N
MW443.50 g/mol
LogP5.03
Rot. Bonds6

About (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108606160) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108606160
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3OC)C2c2ccccc2C)c1
InChIInChI=1S/C27H25NO5/c1-4-33-19-12-9-11-18(16-19)28-24(20-13-6-5-10-17(20)2)23(26(30)27(28)31)25(29)21-14-7-8-15-22(21)32-3/h5-16,24,29H,4H2,1-3H3/b25-23+
InChIKeyPTLGTCHWRGQEBE-WJTDDFOZSA-N
XLogP5.03
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.03
H-Bond Donors ≤ 51
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-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606214
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583671
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108650970
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606170
(4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108608936
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590711
(4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606209
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606613
(4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606649
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606179
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606074
(4E)-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108700533

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108606160) is (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is CCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3OC)C2c2ccccc2C)c1.
What is the InChIKey of (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is PTLGTCHWRGQEBE-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H25NO5/c1-4-33-19-12-9-11-18(16-19)28-24(20-13-6-5-10-17(20)2)23(26(30)27(28)31)25(29)21-14-7-8-15-22(21)32-3/h5-16,24,29H,4H2,1-3H3/b25-23+.
What are the key properties of (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 443.50 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108606160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).