methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate

C28H21NO7 — CID 108667577

IUPACmethyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccccc2OC)c1
InChIInChI=1S/C28H21NO7/c1-34-21-13-6-4-11-19(21)24-23(25(30)22-15-16-8-3-5-12-20(16)36-22)26(31)27(32)29(24)18-10-7-9-17(14-18)28(33)35-2/h3-15,24,31H,1-2H3
InChIKeyHHDRGMYXFRMAHE-UHFFFAOYSA-N
MW483.48 g/mol
LogP5.01
Rot. Bonds6

About methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate

methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate (PubChem CID 108667577) has the molecular formula C28H21NO7 and a molecular weight of 483.48 g/mol. Its IUPAC name is methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
PubChem CID108667577
Molecular FormulaC28H21NO7
Molecular Weight483.48 g/mol
Exact Mass483.13
IUPAC Namemethyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccccc2OC)c1
InChIInChI=1S/C28H21NO7/c1-34-21-13-6-4-11-19(21)24-23(25(30)22-15-16-8-3-5-12-20(16)36-22)26(31)27(32)29(24)18-10-7-9-17(14-18)28(33)35-2/h3-15,24,31H,1-2H3
InChIKeyHHDRGMYXFRMAHE-UHFFFAOYSA-N
XLogP5.01
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.48
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate with MolForge

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Related Compounds

methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108667490
methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate
CID 108598620
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-naphthalen-1-yl-2H-pyrrol-5-one
CID 108677135
methyl 3-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108667626
ethyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699330
3-(1-benzofuran-2-carbonyl)-1-(3-chlorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one
CID 108688756
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108631931
3-(1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108644727
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 108667959
(2S)-3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 1244518
propan-2-yl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate
CID 108673221
3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108670699

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
The IUPAC name of methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate (CID 108667577) is methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate is COC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccccc2OC)c1.
What is the InChIKey of methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
The InChIKey is HHDRGMYXFRMAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO7/c1-34-21-13-6-4-11-19(21)24-23(25(30)22-15-16-8-3-5-12-20(16)36-22)26(31)27(32)29(24)18-10-7-9-17(14-18)28(33)35-2/h3-15,24,31H,1-2H3.
What are the key properties of methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate has a molecular weight of 483.48 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 108667577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).