1-[4-[(E)-2-(4-ethynylphenyl)-1,2-diphenylethenyl]phenyl]-2-hydroxy-2H-pyrrol-5-one

C32H23NO2 — CID 177314206

IUPAC1-[4-[(E)-2-(4-ethynylphenyl)-1,2-diphenylethenyl]phenyl]-2-hydroxy-2H-pyrrol-5-one
SMILESC#Cc1ccc(/C(=C(\c2ccccc2)c2ccc(N3C(=O)C=CC3O)cc2)c2ccccc2)cc1
InChIInChI=1S/C32H23NO2/c1-2-23-13-15-26(16-14-23)31(24-9-5-3-6-10-24)32(25-11-7-4-8-12-25)27-17-19-28(20-18-27)33-29(34)21-22-30(33)35/h1,3-22,29,34H/b32-31+
InChIKeyJBVAUWIPOXHROB-QNEJGDQOSA-N
MW453.54 g/mol
LogP5.90
Rot. Bonds5

About 1-[4-[(E)-2-(4-ethynylphenyl)-1,2-diphenylethenyl]phenyl]-2-hydroxy-2H-pyrrol-5-one

1-[4-[(E)-2-(4-ethynylphenyl)-1,2-diphenylethenyl]phenyl]-2-hydroxy-2H-pyrrol-5-one (PubChem CID 177314206) has the molecular formula C32H23NO2 and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-[4-[(E)-2-(4-ethynylphenyl)-1,2-diphenylethenyl]phenyl]-2-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[4-[(E)-2-(4-ethynylphenyl)-1,2-diphenylethenyl]phenyl]-2-hydroxy-2H-pyrrol-5-one
PubChem CID177314206
Molecular FormulaC32H23NO2
Molecular Weight453.54 g/mol
Exact Mass453.17
IUPAC Name1-[4-[(E)-2-(4-ethynylphenyl)-1,2-diphenylethenyl]phenyl]-2-hydroxy-2H-pyrrol-5-one
SMILESC#Cc1ccc(/C(=C(\c2ccccc2)c2ccc(N3C(=O)C=CC3O)cc2)c2ccccc2)cc1
InChIInChI=1S/C32H23NO2/c1-2-23-13-15-26(16-14-23)31(24-9-5-3-6-10-24)32(25-11-7-4-8-12-25)27-17-19-28(20-18-27)33-29(34)21-22-30(33)35/h1,3-22,29,34H/b32-31+
InChIKeyJBVAUWIPOXHROB-QNEJGDQOSA-N
XLogP5.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(4-ethynylphenyl)-1,2-diphenylethenyl]phenyl]-2-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 1-[4-[(E)-2-(4-ethynylphenyl)-1,2-diphenylethenyl]phenyl]-2-hydroxy-2H-pyrrol-5-one (CID 177314206) is 1-[4-[(E)-2-(4-ethynylphenyl)-1,2-diphenylethenyl]phenyl]-2-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 1-[4-[(E)-2-(4-ethynylphenyl)-1,2-diphenylethenyl]phenyl]-2-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 1-[4-[(E)-2-(4-ethynylphenyl)-1,2-diphenylethenyl]phenyl]-2-hydroxy-2H-pyrrol-5-one is C#Cc1ccc(/C(=C(\c2ccccc2)c2ccc(N3C(=O)C=CC3O)cc2)c2ccccc2)cc1.
What is the InChIKey of 1-[4-[(E)-2-(4-ethynylphenyl)-1,2-diphenylethenyl]phenyl]-2-hydroxy-2H-pyrrol-5-one?
The InChIKey is JBVAUWIPOXHROB-QNEJGDQOSA-N. The full InChI is InChI=1S/C32H23NO2/c1-2-23-13-15-26(16-14-23)31(24-9-5-3-6-10-24)32(25-11-7-4-8-12-25)27-17-19-28(20-18-27)33-29(34)21-22-30(33)35/h1,3-22,29,34H/b32-31+.
What are the key properties of 1-[4-[(E)-2-(4-ethynylphenyl)-1,2-diphenylethenyl]phenyl]-2-hydroxy-2H-pyrrol-5-one?
1-[4-[(E)-2-(4-ethynylphenyl)-1,2-diphenylethenyl]phenyl]-2-hydroxy-2H-pyrrol-5-one has a molecular weight of 453.54 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(4-ethynylphenyl)-1,2-diphenylethenyl]phenyl]-2-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 177314206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).