4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile

C30H22N2O4S — CID 108623397

IUPAC4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2cccs2)ccc1OCc1ccccc1
InChIInChI=1S/C30H22N2O4S/c1-19-16-22(11-14-24(19)36-18-21-6-3-2-4-7-21)28(33)26-27(25-8-5-15-37-25)32(30(35)29(26)34)23-12-9-20(17-31)10-13-23/h2-16,27,33H,18H2,1H3/b28-26-
InChIKeyCLQWGFFIQOGYRA-SGEDCAFJSA-N
MW506.58 g/mol
LogP6.13
Rot. Bonds6

About 4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile

4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile (PubChem CID 108623397) has the molecular formula C30H22N2O4S and a molecular weight of 506.58 g/mol. Its IUPAC name is 4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile
PubChem CID108623397
Molecular FormulaC30H22N2O4S
Molecular Weight506.58 g/mol
Exact Mass506.13
IUPAC Name4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2cccs2)ccc1OCc1ccccc1
InChIInChI=1S/C30H22N2O4S/c1-19-16-22(11-14-24(19)36-18-21-6-3-2-4-7-21)28(33)26-27(25-8-5-15-37-25)32(30(35)29(26)34)23-12-9-20(17-31)10-13-23/h2-16,27,33H,18H2,1H3/b28-26-
InChIKeyCLQWGFFIQOGYRA-SGEDCAFJSA-N
XLogP6.13
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 56.13
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

(4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108586956
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623136
4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzonitrile
CID 108630379
(4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623223
4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile
CID 108623341
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108721853
(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-phenoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108722223
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108618999
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610486
(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587042
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587130
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622005

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile (CID 108623397) is 4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile is Cc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2cccs2)ccc1OCc1ccccc1.
What is the InChIKey of 4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile?
The InChIKey is CLQWGFFIQOGYRA-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H22N2O4S/c1-19-16-22(11-14-24(19)36-18-21-6-3-2-4-7-21)28(33)26-27(25-8-5-15-37-25)32(30(35)29(26)34)23-12-9-20(17-31)10-13-23/h2-16,27,33H,18H2,1H3/b28-26-.
What are the key properties of 4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile?
4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile has a molecular weight of 506.58 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108623397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).