(4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C31H27NO5S — CID 108586956

IUPAC(4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C2c2cccs2)c1
InChIInChI=1S/C31H27NO5S/c1-3-36-24-12-7-11-23(18-24)32-28(26-13-8-16-38-26)27(30(34)31(32)35)29(33)22-14-15-25(20(2)17-22)37-19-21-9-5-4-6-10-21/h4-18,28,33H,3,19H2,1-2H3/b29-27-
InChIKeyZIUPMBUUQWFQQH-OHYPFYFLSA-N
MW525.63 g/mol
LogP6.66
Rot. Bonds8

About (4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108586956) has the molecular formula C31H27NO5S and a molecular weight of 525.63 g/mol. Its IUPAC name is (4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108586956
Molecular FormulaC31H27NO5S
Molecular Weight525.63 g/mol
Exact Mass525.16
IUPAC Name(4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C2c2cccs2)c1
InChIInChI=1S/C31H27NO5S/c1-3-36-24-12-7-11-23(18-24)32-28(26-13-8-16-38-26)27(30(34)31(32)35)29(33)22-14-15-25(20(2)17-22)37-19-21-9-5-4-6-10-21/h4-18,28,33H,3,19H2,1-2H3/b29-27-
InChIKeyZIUPMBUUQWFQQH-OHYPFYFLSA-N
XLogP6.66
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 56.66
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)-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108700550
4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile
CID 108623397
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623136
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108586922
(4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623223
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622993
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108596160
(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-phenoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108722223
(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-phenyl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108677607
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108597699
2-methylpropyl 4-[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
CID 108722134
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108668302

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108586956) is (4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is CCOc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C2c2cccs2)c1.
What is the InChIKey of (4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is ZIUPMBUUQWFQQH-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H27NO5S/c1-3-36-24-12-7-11-23(18-24)32-28(26-13-8-16-38-26)27(30(34)31(32)35)29(33)22-14-15-25(20(2)17-22)37-19-21-9-5-4-6-10-21/h4-18,28,33H,3,19H2,1-2H3/b29-27-.
What are the key properties of (4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 525.63 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108586956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).