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

C24H22NO6- — CID 7430641

IUPAC4-[(2R)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate
SMILESCOc1ccccc1[C@@H]1C(C(=O)/C=C/c2ccccc2)=C(O)C(=O)N1CCCC(=O)[O-]
InChIInChI=1S/C24H23NO6/c1-31-19-11-6-5-10-17(19)22-21(18(26)14-13-16-8-3-2-4-9-16)23(29)24(30)25(22)15-7-12-20(27)28/h2-6,8-11,13-14,22,29H,7,12,15H2,1H3,(H,27,28)/p-1/b14-13+/t22-/m1/s1
InChIKeyHNYCFKQIDGSCSH-DGXIYAMASA-M
MW420.44 g/mol
LogP2.20
Rot. Bonds9

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

4-[(2R)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate (PubChem CID 7430641) has the molecular formula C24H22NO6- and a molecular weight of 420.44 g/mol. Its IUPAC name is 4-[(2R)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate.

Molecular Properties

Compound Name4-[(2R)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate
PubChem CID7430641
Molecular FormulaC24H22NO6-
Molecular Weight420.44 g/mol
Exact Mass420.15
IUPAC Name4-[(2R)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate
SMILESCOc1ccccc1[C@@H]1C(C(=O)/C=C/c2ccccc2)=C(O)C(=O)N1CCCC(=O)[O-]
InChIInChI=1S/C24H23NO6/c1-31-19-11-6-5-10-17(19)22-21(18(26)14-13-16-8-3-2-4-9-16)23(29)24(30)25(22)15-7-12-20(27)28/h2-6,8-11,13-14,22,29H,7,12,15H2,1H3,(H,27,28)/p-1/b14-13+/t22-/m1/s1
InChIKeyHNYCFKQIDGSCSH-DGXIYAMASA-M
XLogP2.20
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
4-[(2R)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate
CID 7430649
2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 18829038
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-1-(2-methoxyethyl)-3-(3-phenylprop-2-enoyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 4697109
4-[(2R)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid
CID 1286299
4-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid
CID 92972288
4-hydroxy-1-(2-methoxyethyl)-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697090
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190308
(2S)-4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1112545
2-(4-bromophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697147

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate?
The IUPAC name of 4-[(2R)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate (CID 7430641) is 4-[(2R)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate.
What is the SMILES notation for 4-[(2R)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate?
The canonical SMILES for 4-[(2R)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate is COc1ccccc1[C@@H]1C(C(=O)/C=C/c2ccccc2)=C(O)C(=O)N1CCCC(=O)[O-].
What is the InChIKey of 4-[(2R)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate?
The InChIKey is HNYCFKQIDGSCSH-DGXIYAMASA-M. The full InChI is InChI=1S/C24H23NO6/c1-31-19-11-6-5-10-17(19)22-21(18(26)14-13-16-8-3-2-4-9-16)23(29)24(30)25(22)15-7-12-20(27)28/h2-6,8-11,13-14,22,29H,7,12,15H2,1H3,(H,27,28)/p-1/b14-13+/t22-/m1/s1.
What are the key properties of 4-[(2R)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate?
4-[(2R)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate has a molecular weight of 420.44 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate is sourced from PubChem (CID 7430641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).