4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile

C28H24N2O6 — CID 108670644

IUPAC4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCCOc1cc(C2/C(=C(/O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2ccc(C#N)cc2)ccc1O
InChIInChI=1S/C28H24N2O6/c1-4-36-23-14-18(7-11-21(23)31)25-24(26(32)19-8-12-22(35-3)16(2)13-19)27(33)28(34)30(25)20-9-5-17(15-29)6-10-20/h5-14,25,31-32H,4H2,1-3H3/b26-24-
InChIKeyUWTCWEKZKQIVDW-LCUIJRPUSA-N
MW484.51 g/mol
LogP4.61
Rot. Bonds6

About 4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile

4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108670644) has the molecular formula C28H24N2O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is 4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
PubChem CID108670644
Molecular FormulaC28H24N2O6
Molecular Weight484.51 g/mol
Exact Mass484.16
IUPAC Name4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCCOc1cc(C2/C(=C(/O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2ccc(C#N)cc2)ccc1O
InChIInChI=1S/C28H24N2O6/c1-4-36-23-14-18(7-11-21(23)31)25-24(26(32)19-8-12-22(35-3)16(2)13-19)27(33)28(34)30(25)20-9-5-17(15-29)6-10-20/h5-14,25,31-32H,4H2,1-3H3/b26-24-
InChIKeyUWTCWEKZKQIVDW-LCUIJRPUSA-N
XLogP4.61
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.61
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

4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670648
4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670646
4-[(3Z)-2-(3-ethoxy-4-methoxyphenyl)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108704683
4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670615
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108716094
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108716138
4-[(3Z)-2-(3-ethoxy-4-methoxyphenyl)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108704630
(4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674906
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108716149
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108715486
4-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670652
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98374244

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108670644) is 4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile is CCOc1cc(C2/C(=C(/O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2ccc(C#N)cc2)ccc1O.
What is the InChIKey of 4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The InChIKey is UWTCWEKZKQIVDW-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H24N2O6/c1-4-36-23-14-18(7-11-21(23)31)25-24(26(32)19-8-12-22(35-3)16(2)13-19)27(33)28(34)30(25)20-9-5-17(15-29)6-10-20/h5-14,25,31-32H,4H2,1-3H3/b26-24-.
What are the key properties of 4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?
4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 484.51 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108670644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).