(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C29H29NO5 — CID 108604763

IUPAC(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(C)C)cc3)C2c2cccc(O)c2)cc1C
InChIInChI=1S/C29H29NO5/c1-16(2)19-9-11-21(12-10-19)30-26(20-7-6-8-22(31)15-20)25(28(33)29(30)34)27(32)23-13-18(4)24(35-5)14-17(23)3/h6-16,26,31-32H,1-5H3/b27-25+
InChIKeyIPGRNCJJKUQQDQ-IMVLJIQESA-N
MW471.55 g/mol
LogP5.77
Rot. Bonds5

About (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108604763) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID108604763
Molecular FormulaC29H29NO5
Molecular Weight471.55 g/mol
Exact Mass471.20
IUPAC Name(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(C)C)cc3)C2c2cccc(O)c2)cc1C
InChIInChI=1S/C29H29NO5/c1-16(2)19-9-11-21(12-10-19)30-26(20-7-6-8-22(31)15-20)25(28(33)29(30)34)27(32)23-13-18(4)24(35-5)14-17(23)3/h6-16,26,31-32H,1-5H3/b27-25+
InChIKeyIPGRNCJJKUQQDQ-IMVLJIQESA-N
XLogP5.77
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.77
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)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593053
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108604688
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108715715
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108604740
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108604762
4-[(3E)-3-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108605223
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 108638913
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108653278
(4E)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108681448
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108613301
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108669878
(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605459

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108604763) is (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(C)C)cc3)C2c2cccc(O)c2)cc1C.
What is the InChIKey of (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is IPGRNCJJKUQQDQ-IMVLJIQESA-N. The full InChI is InChI=1S/C29H29NO5/c1-16(2)19-9-11-21(12-10-19)30-26(20-7-6-8-22(31)15-20)25(28(33)29(30)34)27(32)23-13-18(4)24(35-5)14-17(23)3/h6-16,26,31-32H,1-5H3/b27-25+.
What are the key properties of (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 471.55 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108604763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).