(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione

C23H17BrN2O5 — CID 1206353

IUPAC(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1cc([C@@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cccnc2)ccc1O
InChIInChI=1S/C23H17BrN2O5/c1-31-18-11-14(6-9-17(18)27)20-19(21(28)13-4-7-15(24)8-5-13)22(29)23(30)26(20)16-3-2-10-25-12-16/h2-12,20,27-28H,1H3/t20-/m1/s1
InChIKeyAXSHMEBIOXSVRJ-HXUWFJFHSA-N
MW481.30 g/mol
LogP4.18
Rot. Bonds4

About (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione

(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 1206353) has the molecular formula C23H17BrN2O5 and a molecular weight of 481.30 g/mol. Its IUPAC name is (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID1206353
Molecular FormulaC23H17BrN2O5
Molecular Weight481.30 g/mol
Exact Mass480.03
IUPAC Name(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1cc([C@@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cccnc2)ccc1O
InChIInChI=1S/C23H17BrN2O5/c1-31-18-11-14(6-9-17(18)27)20-19(21(28)13-4-7-15(24)8-5-13)22(29)23(30)26(20)16-3-2-10-25-12-16/h2-12,20,27-28H,1H3/t20-/m1/s1
InChIKeyAXSHMEBIOXSVRJ-HXUWFJFHSA-N
XLogP4.18
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.30
LogP ≤ 54.18
H-Bond Donors ≤ 52
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

5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 2881611
5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 3148986
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 5345822
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1122914
4-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 4921729
(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 41249017
(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
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629738
4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 2881785
(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 1119647
(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 41078689

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione (CID 1206353) is (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione is COc1cc([C@@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cccnc2)ccc1O.
What is the InChIKey of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is AXSHMEBIOXSVRJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H17BrN2O5/c1-31-18-11-14(6-9-17(18)27)20-19(21(28)13-4-7-15(24)8-5-13)22(29)23(30)26(20)16-3-2-10-25-12-16/h2-12,20,27-28H,1H3/t20-/m1/s1.
What are the key properties of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione?
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 481.30 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 1206353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).