(5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione

C23H15ClN2O5 — CID 1122921

IUPAC(5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccnc2)[C@@H](c2ccc3c(c2)OCO3)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C23H15ClN2O5/c24-15-6-3-13(4-7-15)21(27)19-20(14-5-8-17-18(10-14)31-12-30-17)26(23(29)22(19)28)16-2-1-9-25-11-16/h1-11,20,27H,12H2/t20-/m0/s1
InChIKeyAYQBXMXWBWHFIV-FQEVSTJZSA-N
MW434.84 g/mol
LogP4.09
Rot. Bonds3

About (5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione

(5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 1122921) has the molecular formula C23H15ClN2O5 and a molecular weight of 434.84 g/mol. Its IUPAC name is (5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID1122921
Molecular FormulaC23H15ClN2O5
Molecular Weight434.84 g/mol
Exact Mass434.07
IUPAC Name(5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccnc2)[C@@H](c2ccc3c(c2)OCO3)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C23H15ClN2O5/c24-15-6-3-13(4-7-15)21(27)19-20(14-5-8-17-18(10-14)31-12-30-17)26(23(29)22(19)28)16-2-1-9-25-11-16/h1-11,20,27H,12H2/t20-/m0/s1
InChIKeyAYQBXMXWBWHFIV-FQEVSTJZSA-N
XLogP4.09
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.84
LogP ≤ 54.09
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

(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-bromophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1105309
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 5345808
(5S)-5-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6752171
(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 41249017
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 5345720
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598284
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1122914
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628893
(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108678708
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1122903
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)pyrrolidine-2,3-dione
CID 108678698

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione (CID 1122921) is (5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2cccnc2)[C@@H](c2ccc3c(c2)OCO3)C1=C(O)c1ccc(Cl)cc1.
What is the InChIKey of (5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is AYQBXMXWBWHFIV-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H15ClN2O5/c24-15-6-3-13(4-7-15)21(27)19-20(14-5-8-17-18(10-14)31-12-30-17)26(23(29)22(19)28)16-2-1-9-25-11-16/h1-11,20,27H,12H2/t20-/m0/s1.
What are the key properties of (5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione?
(5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 434.84 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 1122921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).