(2S)-4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

C22H21NO5 — CID 1112545

IUPAC(2S)-4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
SMILESCOc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCO)cc1
InChIInChI=1S/C22H21NO5/c1-28-17-10-8-16(9-11-17)20-19(21(26)22(27)23(20)13-14-24)18(25)12-7-15-5-3-2-4-6-15/h2-12,20,24,26H,13-14H2,1H3/b12-7+/t20-/m0/s1
InChIKeyNSIDLTZIMYDRKU-BESKYLIDSA-N
MW379.41 g/mol
LogP2.67
Rot. Bonds7

About (2S)-4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

(2S)-4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 1112545) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
PubChem CID1112545
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name(2S)-4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
SMILESCOc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCO)cc1
InChIInChI=1S/C22H21NO5/c1-28-17-10-8-16(9-11-17)20-19(21(26)22(27)23(20)13-14-24)18(25)12-7-15-5-3-2-4-6-15/h2-12,20,24,26H,13-14H2,1H3/b12-7+/t20-/m0/s1
InChIKeyNSIDLTZIMYDRKU-BESKYLIDSA-N
XLogP2.67
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(2S)-4-hydroxy-1-(2-hydroxyethyl)-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1112565
4-hydroxy-1-(2-methoxyethyl)-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 4697111
2-(4-ethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 5055652
2-(4-hexoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189883
4-hydroxy-1-(3-methoxypropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 6189906
1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697200
2-(4-bromophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697147
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189943
(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 41021135
1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697329

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The IUPAC name of (2S)-4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 1112545) is (2S)-4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The canonical SMILES for (2S)-4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is COc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCO)cc1.
What is the InChIKey of (2S)-4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The InChIKey is NSIDLTZIMYDRKU-BESKYLIDSA-N. The full InChI is InChI=1S/C22H21NO5/c1-28-17-10-8-16(9-11-17)20-19(21(26)22(27)23(20)13-14-24)18(25)12-7-15-5-3-2-4-6-15/h2-12,20,24,26H,13-14H2,1H3/b12-7+/t20-/m0/s1.
What are the key properties of (2S)-4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
(2S)-4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 379.41 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 1112545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).