(4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione

C31H27NO5 — CID 108674881

IUPAC(4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2c2ccc(OCC)cc2)cc1
InChIInChI=1S/C31H27NO5/c1-3-36-23-16-12-21(13-17-23)28-27(29(33)26-11-7-9-20-8-5-6-10-25(20)26)30(34)31(35)32(28)22-14-18-24(19-15-22)37-4-2/h5-19,28,33H,3-4H2,1-2H3/b29-27-
InChIKeyNNMDKUODLPWSLP-OHYPFYFLSA-N
MW493.56 g/mol
LogP6.26
Rot. Bonds7

About (4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione

(4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108674881) has the molecular formula C31H27NO5 and a molecular weight of 493.56 g/mol. Its IUPAC name is (4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID108674881
Molecular FormulaC31H27NO5
Molecular Weight493.56 g/mol
Exact Mass493.19
IUPAC Name(4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2c2ccc(OCC)cc2)cc1
InChIInChI=1S/C31H27NO5/c1-3-36-23-16-12-21(13-17-23)28-27(29(33)26-11-7-9-20-8-5-6-10-25(20)26)30(34)31(35)32(28)22-14-18-24(19-15-22)37-4-2/h5-19,28,33H,3-4H2,1-2H3/b29-27-
InChIKeyNNMDKUODLPWSLP-OHYPFYFLSA-N
XLogP6.26
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 56.26
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)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108595100
(4Z)-5-[4-(dimethylamino)phenyl]-1-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108668359
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108710336
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108594972
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108635437
N-[4-[(3Z)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108665851
(4Z)-1-(3,4-difluorophenyl)-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108675837
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108635515
ethyl 4-[(3Z)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108669316
(5R)-1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1356409
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108575670
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674868

Frequently Asked Questions

What is the IUPAC name of (4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione (CID 108674881) is (4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2c2ccc(OCC)cc2)cc1.
What is the InChIKey of (4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is NNMDKUODLPWSLP-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H27NO5/c1-3-36-23-16-12-21(13-17-23)28-27(29(33)26-11-7-9-20-8-5-6-10-25(20)26)30(34)31(35)32(28)22-14-18-24(19-15-22)37-4-2/h5-19,28,33H,3-4H2,1-2H3/b29-27-.
What are the key properties of (4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 493.56 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108674881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).