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

C25H20FNO4 — CID 94073138

IUPACmethyl 4-[(2R)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C(c3ccccc3)=C(O)C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C25H20FNO4/c1-31-25(30)19-11-9-18(10-12-19)22-21(17-5-3-2-4-6-17)23(28)24(29)27(22)15-16-7-13-20(26)14-8-16/h2-14,22,28H,15H2,1H3/t22-/m1/s1
InChIKeyDVCWYMVSLUNKRD-JOCHJYFZSA-N
MW417.44 g/mol
LogP4.67
Rot. Bonds5

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

methyl 4-[(2R)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate (PubChem CID 94073138) has the molecular formula C25H20FNO4 and a molecular weight of 417.44 g/mol. Its IUPAC name is methyl 4-[(2R)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate
PubChem CID94073138
Molecular FormulaC25H20FNO4
Molecular Weight417.44 g/mol
Exact Mass417.14
IUPAC Namemethyl 4-[(2R)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C(c3ccccc3)=C(O)C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C25H20FNO4/c1-31-25(30)19-11-9-18(10-12-19)22-21(17-5-3-2-4-6-17)23(28)24(29)27(22)15-16-7-13-20(26)14-8-16/h2-14,22,28H,15H2,1H3/t22-/m1/s1
InChIKeyDVCWYMVSLUNKRD-JOCHJYFZSA-N
XLogP4.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(2R)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate with MolForge

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Related Compounds

(2R)-2-(4-fluorophenyl)-4-hydroxy-1-[(4-methylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 51982027
(2S)-1-benzyl-2,3-bis(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 94073481
(2R)-1-benzyl-2,3-bis(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 94073480
(2R)-2-(4-fluorophenyl)-4-hydroxy-1-[(4-methylsulfanylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 51982151
(2R)-2-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-phenyl-2H-pyrrol-5-one
CID 94072981
methyl 4-[(2R)-3-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
CID 95052470
4-[1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid
CID 50774285
methyl 4-[(2R)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoate
CID 94073158
(2R)-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)-2-phenyl-2H-pyrrol-5-one
CID 51982059
1-benzyl-3-(4-fluorophenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 45031889
(2S)-1-benzyl-2-(4-ethylphenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one
CID 51981990
(2S)-2-(4-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one
CID 94072901

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate (CID 94073138) is methyl 4-[(2R)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc([C@@H]2C(c3ccccc3)=C(O)C(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[(2R)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate?
The InChIKey is DVCWYMVSLUNKRD-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H20FNO4/c1-31-25(30)19-11-9-18(10-12-19)22-21(17-5-3-2-4-6-17)23(28)24(29)27(22)15-16-7-13-20(26)14-8-16/h2-14,22,28H,15H2,1H3/t22-/m1/s1.
What are the key properties of methyl 4-[(2R)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate?
methyl 4-[(2R)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate has a molecular weight of 417.44 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 94073138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).