(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

C27H21NO3S — CID 108650397

IUPAC(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1ccccc1C1/C(=C(\O)c2ccc3ccccc3c2)C(=O)C(=O)N1Cc1cccs1
InChIInChI=1S/C27H21NO3S/c1-17-7-2-5-11-22(17)24-23(26(30)27(31)28(24)16-21-10-6-14-32-21)25(29)20-13-12-18-8-3-4-9-19(18)15-20/h2-15,24,29H,16H2,1H3/b25-23+
InChIKeyJAJWPKBITUELQI-WJTDDFOZSA-N
MW439.54 g/mol
LogP5.83
Rot. Bonds4

About (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108650397) has the molecular formula C27H21NO3S and a molecular weight of 439.54 g/mol. Its IUPAC name is (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108650397
Molecular FormulaC27H21NO3S
Molecular Weight439.54 g/mol
Exact Mass439.12
IUPAC Name(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1ccccc1C1/C(=C(\O)c2ccc3ccccc3c2)C(=O)C(=O)N1Cc1cccs1
InChIInChI=1S/C27H21NO3S/c1-17-7-2-5-11-22(17)24-23(26(30)27(31)28(24)16-21-10-6-14-32-21)25(29)20-13-12-18-8-3-4-9-19(18)15-20/h2-15,24,29H,16H2,1H3/b25-23+
InChIKeyJAJWPKBITUELQI-WJTDDFOZSA-N
XLogP5.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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(phenyl)methylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023731
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108650344
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108618297
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108575350
(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108650402
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108644317
(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108652224
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-3-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108628566
(4E)-5-(2-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023717
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023718
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108650353
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108578564

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 108650397) is (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is Cc1ccccc1C1/C(=C(\O)c2ccc3ccccc3c2)C(=O)C(=O)N1Cc1cccs1.
What is the InChIKey of (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is JAJWPKBITUELQI-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H21NO3S/c1-17-7-2-5-11-22(17)24-23(26(30)27(31)28(24)16-21-10-6-14-32-21)25(29)20-13-12-18-8-3-4-9-19(18)15-20/h2-15,24,29H,16H2,1H3/b25-23+.
What are the key properties of (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 439.54 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108650397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).