(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one

C20H19NO6 — CID 1112595

IUPAC(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(OC)c([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(O)cc2)c1
InChIInChI=1S/C20H19NO6/c1-11(22)17-18(15-10-14(26-2)8-9-16(15)27-3)21(20(25)19(17)24)12-4-6-13(23)7-5-12/h4-10,18,23-24H,1-3H3/t18-/m1/s1
InChIKeyNJJPOOPTAJEMET-GOSISDBHSA-N
MW369.37 g/mol
LogP2.90
Rot. Bonds5

About (2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one

(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one (PubChem CID 1112595) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is (2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one
PubChem CID1112595
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(OC)c([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(O)cc2)c1
InChIInChI=1S/C20H19NO6/c1-11(22)17-18(15-10-14(26-2)8-9-16(15)27-3)21(20(25)19(17)24)12-4-6-13(23)7-5-12/h4-10,18,23-24H,1-3H3/t18-/m1/s1
InChIKeyNJJPOOPTAJEMET-GOSISDBHSA-N
XLogP2.90
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 7408970
3-acetyl-2-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 2889320
(2R)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 780348
4-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid
CID 7068202
4-[(2S)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
CID 40941500
(2R)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 780391
3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 2868511
(2S)-3-acetyl-2-(2-chlorophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 780335
(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 40909817
3-acetyl-2-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 2891205
3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-1-phenyl-2H-pyrrol-5-one
CID 134115145
2-[4-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid
CID 1259404

Frequently Asked Questions

What is the IUPAC name of (2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of (2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one (CID 1112595) is (2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one is COc1ccc(OC)c([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(O)cc2)c1.
What is the InChIKey of (2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one?
The InChIKey is NJJPOOPTAJEMET-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19NO6/c1-11(22)17-18(15-10-14(26-2)8-9-16(15)27-3)21(20(25)19(17)24)12-4-6-13(23)7-5-12/h4-10,18,23-24H,1-3H3/t18-/m1/s1.
What are the key properties of (2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one?
(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one has a molecular weight of 369.37 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 1112595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).