3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-one

C28H26N2O7 — CID 67342824

About 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-one

3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-one (PubChem CID 67342824) has the molecular formula C28H26N2O7 and a molecular weight of 502.52 g/mol. Its IUPAC name is 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-one.

Molecular Properties

• Compound Name: 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-one
• PubChem CID: 67342824
• Molecular Formula: C28H26N2O7
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.17
• IUPAC Name: 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-one
• SMILES: COc1cc(C=CC(=O)c2cccc(-n3cc(-c4cc(OC)c(OC)c(OC)c4)[nH]c3=O)c2)ccc1O
• InChI: InChI=1S/C28H26N2O7/c1-34-24-12-17(9-11-23(24)32)8-10-22(31)18-6-5-7-20(13-18)30-16-21(29-28(30)33)19-14-25(35-2)27(37-4)26(15-19)36-3/h5-16,32H,1-4H3,(H,29,33)
• InChIKey: QUSXMWDRLKVLNJ-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 112.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-one?

The IUPAC name of 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-one (CID 67342824) is 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-one.

What is the SMILES notation for 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-one?

The canonical SMILES for 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-one is COc1cc(C=CC(=O)c2cccc(-n3cc(-c4cc(OC)c(OC)c(OC)c4)[nH]c3=O)c2)ccc1O.

What is the InChIKey of 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-one?

The InChIKey is QUSXMWDRLKVLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O7/c1-34-24-12-17(9-11-23(24)32)8-10-22(31)18-6-5-7-20(13-18)30-16-21(29-28(30)33)19-14-25(35-2)27(37-4)26(15-19)36-3/h5-16,32H,1-4H3,(H,29,33).

What are the key properties of 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-one?

3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-one has a molecular weight of 502.52 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-one is sourced from PubChem (CID 67342824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).