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

C27H19NO6 — CID 108598620

IUPACmethyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccccc2)c1
InChIInChI=1S/C27H19NO6/c1-33-27(32)18-11-7-12-19(14-18)28-23(16-8-3-2-4-9-16)22(25(30)26(28)31)24(29)21-15-17-10-5-6-13-20(17)34-21/h2-15,23,30H,1H3
InChIKeySYWFVFOPSCGIPD-UHFFFAOYSA-N
MW453.45 g/mol
LogP5.00
Rot. Bonds5

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

methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate (PubChem CID 108598620) has the molecular formula C27H19NO6 and a molecular weight of 453.45 g/mol. Its IUPAC name is methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate
PubChem CID108598620
Molecular FormulaC27H19NO6
Molecular Weight453.45 g/mol
Exact Mass453.12
IUPAC Namemethyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccccc2)c1
InChIInChI=1S/C27H19NO6/c1-33-27(32)18-11-7-12-19(14-18)28-23(16-8-3-2-4-9-16)22(25(30)26(28)31)24(29)21-15-17-10-5-6-13-20(17)34-21/h2-15,23,30H,1H3
InChIKeySYWFVFOPSCGIPD-UHFFFAOYSA-N
XLogP5.00
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.45
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108667577
ethyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699330
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)-4-hydroxy-1,2-bis(3-methylphenyl)-2H-pyrrol-5-one
CID 108618701
3-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108638614
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)-4-hydroxy-2-(4-hydroxyphenyl)-1-phenyl-2H-pyrrol-5-one
CID 108616714
3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108670699
methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108667490
3-(1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108576998
3-(1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108616366
methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-2H-pyrrol-2-yl]benzoate
CID 3316710

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate?
The IUPAC name of methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate (CID 108598620) is methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate is COC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccccc2)c1.
What is the InChIKey of methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate?
The InChIKey is SYWFVFOPSCGIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO6/c1-33-27(32)18-11-7-12-19(14-18)28-23(16-8-3-2-4-9-16)22(25(30)26(28)31)24(29)21-15-17-10-5-6-13-20(17)34-21/h2-15,23,30H,1H3.
What are the key properties of methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate?
methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate has a molecular weight of 453.45 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 108598620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).