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

C22H21NO5 — CID 5349071

IUPAC4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(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+
InChIKeyNSIDLTZIMYDRKU-KPKJPENVSA-N
MW379.41 g/mol
LogP2.67
Rot. Bonds7

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

4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 5349071) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
PubChem CID5349071
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(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+
InChIKeyNSIDLTZIMYDRKU-KPKJPENVSA-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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 5349071) is 4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is COc1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCO)cc1.
What is the InChIKey of 4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The InChIKey is NSIDLTZIMYDRKU-KPKJPENVSA-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+.
What are the key properties of 4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
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 4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 5349071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).