methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]benzoate

C22H21NO5 — CID 73335991

IUPACmethyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C22H21NO5/c1-14(24)18-19(16-8-10-17(11-9-16)22(27)28-2)23(21(26)20(18)25)13-12-15-6-4-3-5-7-15/h3-11,19,25H,12-13H2,1-2H3
InChIKeyCPBYAEZNUJSDLB-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.00
Rot. Bonds6

About methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]benzoate

methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]benzoate (PubChem CID 73335991) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]benzoate
PubChem CID73335991
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Namemethyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C22H21NO5/c1-14(24)18-19(16-8-10-17(11-9-16)22(27)28-2)23(21(26)20(18)25)13-12-15-6-4-3-5-7-15/h3-11,19,25H,12-13H2,1-2H3
InChIKeyCPBYAEZNUJSDLB-UHFFFAOYSA-N
XLogP3.00
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]benzoate (CID 73335991) is methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]benzoate?
The InChIKey is CPBYAEZNUJSDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-14(24)18-19(16-8-10-17(11-9-16)22(27)28-2)23(21(26)20(18)25)13-12-15-6-4-3-5-7-15/h3-11,19,25H,12-13H2,1-2H3.
What are the key properties of methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]benzoate?
methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]benzoate has a molecular weight of 379.41 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 73335991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).