(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C27H18N2O5 — CID 108591187

IUPAC(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc3c(c2)OCO3)C(c2cccnc2)/C1=C(/O)c1cccc2ccccc12
InChIInChI=1S/C27H18N2O5/c30-25(20-9-3-6-16-5-1-2-8-19(16)20)23-24(17-7-4-12-28-14-17)29(27(32)26(23)31)18-10-11-21-22(13-18)34-15-33-21/h1-14,24,30H,15H2/b25-23-
InChIKeyZLXIMEAHZVWITP-BZZOAKBMSA-N
MW450.45 g/mol
LogP4.59
Rot. Bonds3

About (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108591187) has the molecular formula C27H18N2O5 and a molecular weight of 450.45 g/mol. Its IUPAC name is (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108591187
Molecular FormulaC27H18N2O5
Molecular Weight450.45 g/mol
Exact Mass450.12
IUPAC Name(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc3c(c2)OCO3)C(c2cccnc2)/C1=C(/O)c1cccc2ccccc12
InChIInChI=1S/C27H18N2O5/c30-25(20-9-3-6-16-5-1-2-8-19(16)20)23-24(17-7-4-12-28-14-17)29(27(32)26(23)31)18-10-11-21-22(13-18)34-15-33-21/h1-14,24,30H,15H2/b25-23-
InChIKeyZLXIMEAHZVWITP-BZZOAKBMSA-N
XLogP4.59
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-1-(1,3-benzodioxol-5-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108717675
(4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591795
(4Z)-1-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108653324
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628893
(4Z)-1-(4-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591882
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598303
(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598260
(4Z)-1-(3-bromophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108673365
(5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1105309
(5R)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1105310
(5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1122921
(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632358

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108591187) is (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc3c(c2)OCO3)C(c2cccnc2)/C1=C(/O)c1cccc2ccccc12.
What is the InChIKey of (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is ZLXIMEAHZVWITP-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H18N2O5/c30-25(20-9-3-6-16-5-1-2-8-19(16)20)23-24(17-7-4-12-28-14-17)29(27(32)26(23)31)18-10-11-21-22(13-18)34-15-33-21/h1-14,24,30H,15H2/b25-23-.
What are the key properties of (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 450.45 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108591187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).