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

C27H31BrN2O5 — CID 6190308

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

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 6190308) has the molecular formula C27H31BrN2O5 and a molecular weight of 543.46 g/mol. Its IUPAC name is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• PubChem CID: 6190308
• Molecular Formula: C27H31BrN2O5
• Molecular Weight: 543.46 g/mol
• Exact Mass: 542.14
• IUPAC Name: 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• SMILES: CCN(CC)CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)C1c1cc(Br)c(O)c(OC)c1
• InChI: InChI=1S/C27H31BrN2O5/c1-4-29(5-2)14-9-15-30-24(19-16-20(28)25(32)22(17-19)35-3)23(26(33)27(30)34)21(31)13-12-18-10-7-6-8-11-18/h6-8,10-13,16-17,24,32-33H,4-5,9,14-15H2,1-3H3/b13-12+
• InChIKey: OLRUCBSLMNDFQB-OUKQBFOZSA-N
• XLogP: 4.87
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.46
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The IUPAC name of 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) is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

What is the SMILES notation for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The canonical SMILES for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is CCN(CC)CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)C1c1cc(Br)c(O)c(OC)c1.

What is the InChIKey of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The InChIKey is OLRUCBSLMNDFQB-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H31BrN2O5/c1-4-29(5-2)14-9-15-30-24(19-16-20(28)25(32)22(17-19)35-3)23(26(33)27(30)34)21(31)13-12-18-10-7-6-8-11-18/h6-8,10-13,16-17,24,32-33H,4-5,9,14-15H2,1-3H3/b13-12+.

What are the key properties of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 543.46 g/mol, XLogP of 4.87, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6190308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).