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

C23H19FNO5- — CID 7430649

IUPAC4-[(2R)-2-(4-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]1c1ccc(F)cc1
InChIInChI=1S/C23H20FNO5/c24-17-11-9-16(10-12-17)21-20(18(26)13-8-15-5-2-1-3-6-15)22(29)23(30)25(21)14-4-7-19(27)28/h1-3,5-6,8-13,21,29H,4,7,14H2,(H,27,28)/p-1/b13-8+/t21-/m1/s1
InChIKeyWAHDVZAPRVNXQO-CDDKBXLESA-M
MW408.41 g/mol
LogP2.33
Rot. Bonds8

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

4-[(2R)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate (PubChem CID 7430649) has the molecular formula C23H19FNO5- and a molecular weight of 408.41 g/mol. Its IUPAC name is 4-[(2R)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate.

Molecular Properties

Compound Name4-[(2R)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate
PubChem CID7430649
Molecular FormulaC23H19FNO5-
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name4-[(2R)-2-(4-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]1c1ccc(F)cc1
InChIInChI=1S/C23H20FNO5/c24-17-11-9-16(10-12-17)21-20(18(26)13-8-15-5-2-1-3-6-15)22(29)23(30)25(21)14-4-7-19(27)28/h1-3,5-6,8-13,21,29H,4,7,14H2,(H,27,28)/p-1/b13-8+/t21-/m1/s1
InChIKeyWAHDVZAPRVNXQO-CDDKBXLESA-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]butanoic acid
CID 1286299
4-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate
CID 7430652
4-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid
CID 92972288
4-[(2R)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate
CID 7430641
4-hydroxy-2-(4-nitrophenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697588
(2S)-4-hydroxy-1-(2-hydroxyethyl)-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1112565
2-(4-bromophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697591
(2R)-2-(4-chlorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1496312
4-hydroxy-1-(2-methoxyethyl)-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697090
2-(4-bromophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697147
1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190283
4-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]butanoic acid
CID 3134087

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate?
The IUPAC name of 4-[(2R)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate (CID 7430649) is 4-[(2R)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate.
What is the SMILES notation for 4-[(2R)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate?
The canonical SMILES for 4-[(2R)-2-(4-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]1c1ccc(F)cc1.
What is the InChIKey of 4-[(2R)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate?
The InChIKey is WAHDVZAPRVNXQO-CDDKBXLESA-M. The full InChI is InChI=1S/C23H20FNO5/c24-17-11-9-16(10-12-17)21-20(18(26)13-8-15-5-2-1-3-6-15)22(29)23(30)25(21)14-4-7-19(27)28/h1-3,5-6,8-13,21,29H,4,7,14H2,(H,27,28)/p-1/b13-8+/t21-/m1/s1.
What are the key properties of 4-[(2R)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate?
4-[(2R)-2-(4-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-[(2R)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate is sourced from PubChem (CID 7430649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).