(2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one

C21H17BrN2O7 — CID 41039566

IUPAC(2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one
SMILESCOc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O
InChIInChI=1S/C21H17BrN2O7/c1-9-4-5-13(30-9)19(26)16-17(11-7-12(22)18(25)14(8-11)29-3)24(21(28)20(16)27)15-6-10(2)31-23-15/h4-8,17,25,27H,1-3H3/t17-/m1/s1
InChIKeyLDEVNGPFTIIVRW-QGZVFWFLSA-N
MW489.28 g/mol
LogP4.14
Rot. Bonds5

About (2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one

(2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one (PubChem CID 41039566) has the molecular formula C21H17BrN2O7 and a molecular weight of 489.28 g/mol. Its IUPAC name is (2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one
PubChem CID41039566
Molecular FormulaC21H17BrN2O7
Molecular Weight489.28 g/mol
Exact Mass488.02
IUPAC Name(2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one
SMILESCOc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O
InChIInChI=1S/C21H17BrN2O7/c1-9-4-5-13(30-9)19(26)16-17(11-7-12(22)18(25)14(8-11)29-3)24(21(28)20(16)27)15-6-10(2)31-23-15/h4-8,17,25,27H,1-3H3/t17-/m1/s1
InChIKeyLDEVNGPFTIIVRW-QGZVFWFLSA-N
XLogP4.14
TPSA126.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.28
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-4-hydroxy-2-(4-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one
CID 7472801
2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one
CID 3313805
4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one
CID 3249549
1-benzyl-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3387017
4-hydroxy-2-(3-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one;hydrochloride
CID 163330540
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 4890911
(2S)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 7473784
(4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98330652
4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 664243
(4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98382007
(5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 94484217
3-(furan-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one
CID 3718935

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one?
The IUPAC name of (2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one (CID 41039566) is (2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one?
The canonical SMILES for (2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one is COc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O.
What is the InChIKey of (2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one?
The InChIKey is LDEVNGPFTIIVRW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H17BrN2O7/c1-9-4-5-13(30-9)19(26)16-17(11-7-12(22)18(25)14(8-11)29-3)24(21(28)20(16)27)15-6-10(2)31-23-15/h4-8,17,25,27H,1-3H3/t17-/m1/s1.
What are the key properties of (2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one?
(2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one has a molecular weight of 489.28 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 41039566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).