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

C27H27NO5 — CID 108597511

IUPAC(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2cccc3ccccc23)cc1
InChIInChI=1S/C27H27NO5/c1-3-33-20-14-12-19(13-15-20)25(29)23-24(28(16-7-17-32-2)27(31)26(23)30)22-11-6-9-18-8-4-5-10-21(18)22/h4-6,8-15,24,29H,3,7,16-17H2,1-2H3/b25-23-
InChIKeySPZYRGZWZKTABP-BZZOAKBMSA-N
MW445.52 g/mol
LogP4.70
Rot. Bonds8

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

(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108597511) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
PubChem CID108597511
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2cccc3ccccc23)cc1
InChIInChI=1S/C27H27NO5/c1-3-33-20-14-12-19(13-15-20)25(29)23-24(28(16-7-17-32-2)27(31)26(23)30)22-11-6-9-18-8-4-5-10-21(18)22/h4-6,8-15,24,29H,3,7,16-17H2,1-2H3/b25-23-
InChIKeySPZYRGZWZKTABP-BZZOAKBMSA-N
XLogP4.70
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(4-bromophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108597501
(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-naphthalen-1-yl-1-propylpyrrolidine-2,3-dione
CID 108637525
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108635515
(4E)-5-(2-ethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 18811696
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-naphthalen-1-yl-1-propylpyrrolidine-2,3-dione
CID 108637534
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619760
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651863
(4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108597499
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108635523
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108656428
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4651284
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108649539

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108597511) is (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2cccc3ccccc23)cc1.
What is the InChIKey of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The InChIKey is SPZYRGZWZKTABP-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H27NO5/c1-3-33-20-14-12-19(13-15-20)25(29)23-24(28(16-7-17-32-2)27(31)26(23)30)22-11-6-9-18-8-4-5-10-21(18)22/h4-6,8-15,24,29H,3,7,16-17H2,1-2H3/b25-23-.
What are the key properties of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 445.52 g/mol, XLogP of 4.70, 8 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-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108597511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).