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

C26H22N2O5 — CID 108633607

IUPAC(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1ccccc1N1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCCO3)C1c1ccncc1
InChIInChI=1S/C26H22N2O5/c1-32-21-7-3-2-6-19(21)28-23(16-10-12-27-13-11-16)22(25(30)26(28)31)24(29)18-8-9-20-17(15-18)5-4-14-33-20/h2-3,6-13,15,23,29H,4-5,14H2,1H3/b24-22-
InChIKeyDKLLQTCWSDBUNA-GYHWCHFESA-N
MW442.47 g/mol
LogP4.04
Rot. Bonds4

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

(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108633607) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108633607
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1ccccc1N1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCCO3)C1c1ccncc1
InChIInChI=1S/C26H22N2O5/c1-32-21-7-3-2-6-19(21)28-23(16-10-12-27-13-11-16)22(25(30)26(28)31)24(29)18-8-9-20-17(15-18)5-4-14-33-20/h2-3,6-13,15,23,29H,4-5,14H2,1H3/b24-22-
InChIKeyDKLLQTCWSDBUNA-GYHWCHFESA-N
XLogP4.04
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.04
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-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633259
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633595
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592956
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633600
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,3-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633173
(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579257
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582728
(4E)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633545
(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-4-ylpyrrolidine-2,3-dione
CID 108631970
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638739
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108647397

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108633607) is (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is COc1ccccc1N1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCCO3)C1c1ccncc1.
What is the InChIKey of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is DKLLQTCWSDBUNA-GYHWCHFESA-N. The full InChI is InChI=1S/C26H22N2O5/c1-32-21-7-3-2-6-19(21)28-23(16-10-12-27-13-11-16)22(25(30)26(28)31)24(29)18-8-9-20-17(15-18)5-4-14-33-20/h2-3,6-13,15,23,29H,4-5,14H2,1H3/b24-22-.
What are the key properties of (4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 442.47 g/mol, XLogP of 4.04, 4 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-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108633607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).