4-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid

C21H19NO7 — CID 7068202

IUPAC4-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid
SMILESCOc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C21H19NO7/c1-11(23)17-18(15-9-8-14(28-2)10-16(15)29-3)22(20(25)19(17)24)13-6-4-12(5-7-13)21(26)27/h4-10,18,24H,1-3H3,(H,26,27)/t18-/m1/s1
InChIKeyXOQUMJXCABZEBS-GOSISDBHSA-N
MW397.38 g/mol
LogP2.89
Rot. Bonds6

About 4-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid

4-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid (PubChem CID 7068202) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is 4-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid
PubChem CID7068202
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name4-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid
SMILESCOc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C21H19NO7/c1-11(23)17-18(15-9-8-14(28-2)10-16(15)29-3)22(20(25)19(17)24)13-6-4-12(5-7-13)21(26)27/h4-10,18,24H,1-3H3,(H,26,27)/t18-/m1/s1
InChIKeyXOQUMJXCABZEBS-GOSISDBHSA-N
XLogP2.89
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2S)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
CID 40941500
(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 40909817
(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 1112595
(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
2-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 786135
3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 2888991
(2S)-3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 7008302
(2R)-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 41032905
4-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)benzoic acid
CID 666307
3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-1-phenyl-2H-pyrrol-5-one
CID 134115145
2-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate
CID 7307909

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid (CID 7068202) is 4-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid is COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(C(=O)O)cc2)c(OC)c1.
What is the InChIKey of 4-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid?
The InChIKey is XOQUMJXCABZEBS-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19NO7/c1-11(23)17-18(15-9-8-14(28-2)10-16(15)29-3)22(20(25)19(17)24)13-6-4-12(5-7-13)21(26)27/h4-10,18,24H,1-3H3,(H,26,27)/t18-/m1/s1.
What are the key properties of 4-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid?
4-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid has a molecular weight of 397.38 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 7068202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).