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

C22H20FNO5 — CID 73335796

IUPACmethyl 4-[3-acetyl-1-[2-(3-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2cccc(F)c2)cc1
InChIInChI=1S/C22H20FNO5/c1-13(25)18-19(15-6-8-16(9-7-15)22(28)29-2)24(21(27)20(18)26)11-10-14-4-3-5-17(23)12-14/h3-9,12,19,26H,10-11H2,1-2H3
InChIKeyISORFAQBJYJZLW-UHFFFAOYSA-N
MW397.40 g/mol
LogP3.14
Rot. Bonds6

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

methyl 4-[3-acetyl-1-[2-(3-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate (PubChem CID 73335796) has the molecular formula C22H20FNO5 and a molecular weight of 397.40 g/mol. Its IUPAC name is methyl 4-[3-acetyl-1-[2-(3-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-acetyl-1-[2-(3-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
PubChem CID73335796
Molecular FormulaC22H20FNO5
Molecular Weight397.40 g/mol
Exact Mass397.13
IUPAC Namemethyl 4-[3-acetyl-1-[2-(3-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2cccc(F)c2)cc1
InChIInChI=1S/C22H20FNO5/c1-13(25)18-19(15-6-8-16(9-7-15)22(28)29-2)24(21(27)20(18)26)11-10-14-4-3-5-17(23)12-14/h3-9,12,19,26H,10-11H2,1-2H3
InChIKeyISORFAQBJYJZLW-UHFFFAOYSA-N
XLogP3.14
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 53.14
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-1-[2-(3-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[3-acetyl-1-[2-(3-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate (CID 73335796) is methyl 4-[3-acetyl-1-[2-(3-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-acetyl-1-[2-(3-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-acetyl-1-[2-(3-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2cccc(F)c2)cc1.
What is the InChIKey of methyl 4-[3-acetyl-1-[2-(3-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate?
The InChIKey is ISORFAQBJYJZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO5/c1-13(25)18-19(15-6-8-16(9-7-15)22(28)29-2)24(21(27)20(18)26)11-10-14-4-3-5-17(23)12-14/h3-9,12,19,26H,10-11H2,1-2H3.
What are the key properties of methyl 4-[3-acetyl-1-[2-(3-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate?
methyl 4-[3-acetyl-1-[2-(3-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate has a molecular weight of 397.40 g/mol, XLogP of 3.14, 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-1-[2-(3-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 73335796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).