(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

C32H27NO5 — CID 108712171

IUPAC(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3C)C2c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C32H27NO5/c1-3-37-24-18-16-22(17-19-24)30(34)28-29(33(32(36)31(28)35)27-15-8-7-10-21(27)2)23-11-9-14-26(20-23)38-25-12-5-4-6-13-25/h4-20,29,34H,3H2,1-2H3/b30-28-
InChIKeyPPDLAMREQVOCDI-HYOGKJQXSA-N
MW505.57 g/mol
LogP6.81
Rot. Bonds7

About (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108712171) has the molecular formula C32H27NO5 and a molecular weight of 505.57 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108712171
Molecular FormulaC32H27NO5
Molecular Weight505.57 g/mol
Exact Mass505.19
IUPAC Name(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3C)C2c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C32H27NO5/c1-3-37-24-18-16-22(17-19-24)30(34)28-29(33(32(36)31(28)35)27-15-8-7-10-21(27)2)23-11-9-14-26(20-23)38-25-12-5-4-6-13-25/h4-20,29,34H,3H2,1-2H3/b30-28-
InChIKeyPPDLAMREQVOCDI-HYOGKJQXSA-N
XLogP6.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 56.81
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-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108596293
(4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108596305
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108712015
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 5429072
(4E)-1-(2,5-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638716
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3435764
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 40920062
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711991
(4E)-1-(5-chloro-2-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598809
(4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108596306
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108595106
(4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597768

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 108712171) is (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3C)C2c2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is PPDLAMREQVOCDI-HYOGKJQXSA-N. The full InChI is InChI=1S/C32H27NO5/c1-3-37-24-18-16-22(17-19-24)30(34)28-29(33(32(36)31(28)35)27-15-8-7-10-21(27)2)23-11-9-14-26(20-23)38-25-12-5-4-6-13-25/h4-20,29,34H,3H2,1-2H3/b30-28-.
What are the key properties of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 505.57 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108712171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).