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

C24H23NO5 — CID 92972288

IUPAC4-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid
SMILESCc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCC(=O)O)cc1
InChIInChI=1S/C24H23NO5/c1-16-9-12-18(13-10-16)22-21(19(26)14-11-17-6-3-2-4-7-17)23(29)24(30)25(22)15-5-8-20(27)28/h2-4,6-7,9-14,22,29H,5,8,15H2,1H3,(H,27,28)/b14-11+/t22-/m1/s1
InChIKeyAWVVWIGVSKMSGW-YDYPUGOESA-N
MW405.45 g/mol
LogP3.84
Rot. Bonds8

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

4-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid (PubChem CID 92972288) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is 4-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid
PubChem CID92972288
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name4-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid
SMILESCc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCC(=O)O)cc1
InChIInChI=1S/C24H23NO5/c1-16-9-12-18(13-10-16)22-21(19(26)14-11-17-6-3-2-4-7-17)23(29)24(30)25(22)15-5-8-20(27)28/h2-4,6-7,9-14,22,29H,5,8,15H2,1H3,(H,27,28)/b14-11+/t22-/m1/s1
InChIKeyAWVVWIGVSKMSGW-YDYPUGOESA-N
XLogP3.84
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.84
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]butanoic acid
CID 1286299
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-methylphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697191
4-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]butanoic acid
CID 3134087
4-hydroxy-2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190016
4-[(2R)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate
CID 7430649
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
6-[4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid
CID 5346678
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189943
(2R)-2-(4-chlorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1496312
1-[3-(diethylamino)propyl]-2-(4-ethylphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190296
2-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697541

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid?
The IUPAC name of 4-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid (CID 92972288) is 4-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid.
What is the SMILES notation for 4-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid?
The canonical SMILES for 4-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid is Cc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCC(=O)O)cc1.
What is the InChIKey of 4-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid?
The InChIKey is AWVVWIGVSKMSGW-YDYPUGOESA-N. The full InChI is InChI=1S/C24H23NO5/c1-16-9-12-18(13-10-16)22-21(19(26)14-11-17-6-3-2-4-7-17)23(29)24(30)25(22)15-5-8-20(27)28/h2-4,6-7,9-14,22,29H,5,8,15H2,1H3,(H,27,28)/b14-11+/t22-/m1/s1.
What are the key properties of 4-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid?
4-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid has a molecular weight of 405.45 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid is sourced from PubChem (CID 92972288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).