(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

C27H24N2O5 — CID 108589740

IUPAC(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCO4)C2c2ccccn2)cc1
InChIInChI=1S/C27H24N2O5/c1-2-33-20-11-9-19(10-12-20)29-24(21-7-3-4-14-28-21)23(26(31)27(29)32)25(30)18-8-13-22-17(16-18)6-5-15-34-22/h3-4,7-14,16,24,30H,2,5-6,15H2,1H3/b25-23-
InChIKeyNLNCVFAWMXUUAS-BZZOAKBMSA-N
MW456.50 g/mol
LogP4.43
Rot. Bonds5

About (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108589740) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108589740
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCO4)C2c2ccccn2)cc1
InChIInChI=1S/C27H24N2O5/c1-2-33-20-11-9-19(10-12-20)29-24(21-7-3-4-14-28-21)23(26(31)27(29)32)25(30)18-8-13-22-17(16-18)6-5-15-34-22/h3-4,7-14,16,24,30H,2,5-6,15H2,1H3/b25-23-
InChIKeyNLNCVFAWMXUUAS-BZZOAKBMSA-N
XLogP4.43
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.43
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)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589741
(4Z)-1-(4-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589480
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625781
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108624914
(4Z)-1-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589684
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626650
(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(3-ethoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606232
(4Z)-1-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626279
ethyl 4-[[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate
CID 108692362
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677347
(4Z)-1-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625652
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-phenyl-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108599167

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108589740) is (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is CCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCO4)C2c2ccccn2)cc1.
What is the InChIKey of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is NLNCVFAWMXUUAS-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-2-33-20-11-9-19(10-12-20)29-24(21-7-3-4-14-28-21)23(26(31)27(29)32)25(30)18-8-13-22-17(16-18)6-5-15-34-22/h3-4,7-14,16,24,30H,2,5-6,15H2,1H3/b25-23-.
What are the key properties of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 456.50 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-ethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108589740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).