(4E)-1-(3,4-diethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C29H29NO7 — CID 108708306

IUPAC(4E)-1-(3,4-diethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)ccc3OC)C2c2ccc(O)cc2)cc1OCC
InChIInChI=1S/C29H29NO7/c1-5-36-23-14-10-19(16-24(23)37-6-2)30-26(18-8-11-20(31)12-9-18)25(28(33)29(30)34)27(32)21-15-17(3)7-13-22(21)35-4/h7-16,26,31-32H,5-6H2,1-4H3/b27-25+
InChIKeyYMTWXIVUGCFPRP-IMVLJIQESA-N
MW503.55 g/mol
LogP5.13
Rot. Bonds8

About (4E)-1-(3,4-diethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(3,4-diethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108708306) has the molecular formula C29H29NO7 and a molecular weight of 503.55 g/mol. Its IUPAC name is (4E)-1-(3,4-diethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-diethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108708306
Molecular FormulaC29H29NO7
Molecular Weight503.55 g/mol
Exact Mass503.19
IUPAC Name(4E)-1-(3,4-diethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)ccc3OC)C2c2ccc(O)cc2)cc1OCC
InChIInChI=1S/C29H29NO7/c1-5-36-23-14-10-19(16-24(23)37-6-2)30-26(18-8-11-20(31)12-9-18)25(28(33)29(30)34)27(32)21-15-17(3)7-13-22(21)35-4/h7-16,26,31-32H,5-6H2,1-4H3/b27-25+
InChIKeyYMTWXIVUGCFPRP-IMVLJIQESA-N
XLogP5.13
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616820
(4Z)-1-(3,4-diethoxyphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108708280
(4E)-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108703799
(4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108669155
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108677798
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108708284
(4E)-1-(3,4-diethoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108713576
(4E)-1-(3,4-diethoxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108713567
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616767
(4E)-1-(3,4-difluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703602
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108708045
(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-(3,4-diethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,4-diethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108708306) is (4E)-1-(3,4-diethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,4-diethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,4-diethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)ccc3OC)C2c2ccc(O)cc2)cc1OCC.
What is the InChIKey of (4E)-1-(3,4-diethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is YMTWXIVUGCFPRP-IMVLJIQESA-N. The full InChI is InChI=1S/C29H29NO7/c1-5-36-23-14-10-19(16-24(23)37-6-2)30-26(18-8-11-20(31)12-9-18)25(28(33)29(30)34)27(32)21-15-17(3)7-13-22(21)35-4/h7-16,26,31-32H,5-6H2,1-4H3/b27-25+.
What are the key properties of (4E)-1-(3,4-diethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(3,4-diethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 503.55 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,4-diethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108708306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).