(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

C30H25NO4S — CID 108711538

IUPAC(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccs3)C2c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C30H25NO4S/c1-2-20-13-15-21(16-14-20)28(32)26-27(31(30(34)29(26)33)19-25-12-7-17-36-25)22-8-6-11-24(18-22)35-23-9-4-3-5-10-23/h3-18,27,32H,2,19H2,1H3/b28-26-
InChIKeyQMAQUXNOLXDABF-SGEDCAFJSA-N
MW495.60 g/mol
LogP6.72
Rot. Bonds7

About (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108711538) has the molecular formula C30H25NO4S and a molecular weight of 495.60 g/mol. Its IUPAC name is (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108711538
Molecular FormulaC30H25NO4S
Molecular Weight495.60 g/mol
Exact Mass495.15
IUPAC Name(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccs3)C2c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C30H25NO4S/c1-2-20-13-15-21(16-14-20)28(32)26-27(31(30(34)29(26)33)19-25-12-7-17-36-25)22-8-6-11-24(18-22)35-23-9-4-3-5-10-23/h3-18,27,32H,2,19H2,1H3/b28-26-
InChIKeyQMAQUXNOLXDABF-SGEDCAFJSA-N
XLogP6.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 56.72
H-Bond Donors ≤ 51
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

(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108711565
(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108711582
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108711526
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023522
(4Z)-5-(3-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646825
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108618297
(4Z)-5-(3-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646868
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576909
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646861
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646852
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108712405
(5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 41038989

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 108711538) is (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is CCc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccs3)C2c2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is QMAQUXNOLXDABF-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H25NO4S/c1-2-20-13-15-21(16-14-20)28(32)26-27(31(30(34)29(26)33)19-25-12-7-17-36-25)22-8-6-11-24(18-22)35-23-9-4-3-5-10-23/h3-18,27,32H,2,19H2,1H3/b28-26-.
What are the key properties of (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 495.60 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108711538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).