2-(2-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

C23H22ClNO5 — CID 5052911

About 2-(2-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

2-(2-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 5052911) has the molecular formula C23H22ClNO5 and a molecular weight of 427.88 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• PubChem CID: 5052911
• Molecular Formula: C23H22ClNO5
• Molecular Weight: 427.88 g/mol
• Exact Mass: 427.12
• IUPAC Name: 2-(2-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• SMILES: O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCOCCO)C1c1ccccc1Cl
• InChI: InChI=1S/C23H22ClNO5/c24-18-9-5-4-8-17(18)21-20(19(27)11-10-16-6-2-1-3-7-16)22(28)23(29)25(21)12-14-30-15-13-26/h1-11,21,26,28H,12-15H2
• InChIKey: BEMCMWJESLTDMF-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.88
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(2-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 5052911) is 2-(2-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

What is the SMILES notation for 2-(2-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The canonical SMILES for 2-(2-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCOCCO)C1c1ccccc1Cl.

What is the InChIKey of 2-(2-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The InChIKey is BEMCMWJESLTDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO5/c24-18-9-5-4-8-17(18)21-20(19(27)11-10-16-6-2-1-3-7-16)22(28)23(29)25(21)12-14-30-15-13-26/h1-11,21,26,28H,12-15H2.

What are the key properties of 2-(2-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

2-(2-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 427.88 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 5052911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).