4-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate

C23H19FNO5- — CID 7430652

IUPAC4-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate
SMILESO=C([O-])CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccccc1F
InChIInChI=1S/C23H20FNO5/c24-17-10-5-4-9-16(17)21-20(18(26)13-12-15-7-2-1-3-8-15)22(29)23(30)25(21)14-6-11-19(27)28/h1-5,7-10,12-13,21,29H,6,11,14H2,(H,27,28)/p-1/b13-12+/t21-/m1/s1
InChIKeyBCGJGTSOXYSSNX-JNCYCUAHSA-M
MW408.41 g/mol
LogP2.33
Rot. Bonds8

About 4-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate

4-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate (PubChem CID 7430652) has the molecular formula C23H19FNO5- and a molecular weight of 408.41 g/mol. Its IUPAC name is 4-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate.

Molecular Properties

Compound Name4-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate
PubChem CID7430652
Molecular FormulaC23H19FNO5-
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name4-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate
SMILESO=C([O-])CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccccc1F
InChIInChI=1S/C23H20FNO5/c24-17-10-5-4-9-16(17)21-20(18(26)13-12-15-7-2-1-3-8-15)22(29)23(30)25(21)14-6-11-19(27)28/h1-5,7-10,12-13,21,29H,6,11,14H2,(H,27,28)/p-1/b13-12+/t21-/m1/s1
InChIKeyBCGJGTSOXYSSNX-JNCYCUAHSA-M
XLogP2.33
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2R)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate
CID 7430649
4-[(2R)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate
CID 7430641
2-(2-fluorophenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 3268381
4-[(2R)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid
CID 1286299
2-(2-fluorophenyl)-4-hydroxy-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 5348834
6-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]hexanoate
CID 7289909
4-[3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid
CID 3265466
6-[4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid
CID 5346678
6-[(2S)-2-(2,4-dichlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid
CID 92849013
4-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid
CID 92972288
1-[3-(dimethylamino)propyl]-2-(2-fluorophenyl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one
CID 6226567
1-[3-(dimethylamino)propyl]-2-(2-fluorophenyl)-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2H-pyrrol-5-one
CID 4898218

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate?
The IUPAC name of 4-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate (CID 7430652) is 4-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate.
What is the SMILES notation for 4-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate?
The canonical SMILES for 4-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate is O=C([O-])CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccccc1F.
What is the InChIKey of 4-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate?
The InChIKey is BCGJGTSOXYSSNX-JNCYCUAHSA-M. The full InChI is InChI=1S/C23H20FNO5/c24-17-10-5-4-9-16(17)21-20(18(26)13-12-15-7-2-1-3-8-15)22(29)23(30)25(21)14-6-11-19(27)28/h1-5,7-10,12-13,21,29H,6,11,14H2,(H,27,28)/p-1/b13-12+/t21-/m1/s1.
What are the key properties of 4-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate?
4-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate has a molecular weight of 408.41 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate is sourced from PubChem (CID 7430652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).