(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione

C30H25NO5 — CID 108677290

IUPAC(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC)cc3)C2c2cccc3ccccc23)c1
InChIInChI=1S/C30H25NO5/c1-3-36-23-11-6-10-20(18-23)28(32)26-27(25-13-7-9-19-8-4-5-12-24(19)25)31(30(34)29(26)33)21-14-16-22(35-2)17-15-21/h4-18,27,32H,3H2,1-2H3/b28-26-
InChIKeyZSMOWCGJJIQECK-SGEDCAFJSA-N
MW479.53 g/mol
LogP5.87
Rot. Bonds6

About (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione

(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108677290) has the molecular formula C30H25NO5 and a molecular weight of 479.53 g/mol. Its IUPAC name is (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
PubChem CID108677290
Molecular FormulaC30H25NO5
Molecular Weight479.53 g/mol
Exact Mass479.17
IUPAC Name(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC)cc3)C2c2cccc3ccccc23)c1
InChIInChI=1S/C30H25NO5/c1-3-36-23-11-6-10-20(18-23)28(32)26-27(25-13-7-9-19-8-4-5-12-24(19)25)31(30(34)29(26)33)21-14-16-22(35-2)17-15-21/h4-18,27,32H,3H2,1-2H3/b28-26-
InChIKeyZSMOWCGJJIQECK-SGEDCAFJSA-N
XLogP5.87
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 55.87
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-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108612218
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108604870
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108594933
(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677236
(4Z)-5-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108675942
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677307
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108577762
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597778
(4Z)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677378
(4E)-1-(3,5-dimethylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578766
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703880
methyl 4-[(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108598427

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108677290) is (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione is CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC)cc3)C2c2cccc3ccccc23)c1.
What is the InChIKey of (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The InChIKey is ZSMOWCGJJIQECK-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H25NO5/c1-3-36-23-11-6-10-20(18-23)28(32)26-27(25-13-7-9-19-8-4-5-12-24(19)25)31(30(34)29(26)33)21-14-16-22(35-2)17-15-21/h4-18,27,32H,3H2,1-2H3/b28-26-.
What are the key properties of (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 479.53 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108677290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).