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

C23H20FNO5 — CID 1286299

IUPAC4-[(2R)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid
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)/b13-8+/t21-/m1/s1
InChIKeyWAHDVZAPRVNXQO-CDDKBXLESA-N
MW409.41 g/mol
LogP3.67
Rot. Bonds8

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

4-[(2R)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid (PubChem CID 1286299) has the molecular formula C23H20FNO5 and a molecular weight of 409.41 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]butanoic acid.

Molecular Properties

Compound Name4-[(2R)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid
PubChem CID1286299
Molecular FormulaC23H20FNO5
Molecular Weight409.41 g/mol
Exact Mass409.13
IUPAC Name4-[(2R)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid
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)/b13-8+/t21-/m1/s1
InChIKeyWAHDVZAPRVNXQO-CDDKBXLESA-N
XLogP3.67
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-methylphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid
CID 92972288
4-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]butanoic acid
CID 3134087
6-[4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid
CID 5346678
4-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate
CID 7430652
(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
2-(4-bromophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697591
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189943
1-[3-(diethylamino)propyl]-2-(4-ethylphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190296
6-[(2S)-2-(2,4-dichlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid
CID 92849013

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]butanoic acid?
The IUPAC name of 4-[(2R)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid (CID 1286299) is 4-[(2R)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid.
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]butanoic acid?
The canonical SMILES for 4-[(2R)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid 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]butanoic acid?
The InChIKey is WAHDVZAPRVNXQO-CDDKBXLESA-N. 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)/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]butanoic acid?
4-[(2R)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid has a molecular weight of 409.41 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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]butanoic acid is sourced from PubChem (CID 1286299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).