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

C28H26N2O4 — CID 123896261

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

3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-4-(3,4,5-trimethylphenyl)-1H-imidazol-2-one (PubChem CID 123896261) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-4-(3,4,5-trimethylphenyl)-1H-imidazol-2-one.

Molecular Properties

• Compound Name: 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-4-(3,4,5-trimethylphenyl)-1H-imidazol-2-one
• PubChem CID: 123896261
• Molecular Formula: C28H26N2O4
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.19
• IUPAC Name: 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-4-(3,4,5-trimethylphenyl)-1H-imidazol-2-one
• SMILES: COc1cc(C=CC(=O)c2cccc(-n3c(-c4cc(C)c(C)c(C)c4)c[nH]c3=O)c2)ccc1O
• InChI: InChI=1S/C28H26N2O4/c1-17-12-22(13-18(2)19(17)3)24-16-29-28(33)30(24)23-7-5-6-21(15-23)25(31)10-8-20-9-11-26(32)27(14-20)34-4/h5-16,32H,1-4H3,(H,29,33)
• InChIKey: AVKMIMIGXAAQGJ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 84.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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]-4-(3,4,5-trimethylphenyl)-1H-imidazol-2-one?

The IUPAC name of 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-4-(3,4,5-trimethylphenyl)-1H-imidazol-2-one (CID 123896261) is 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-4-(3,4,5-trimethylphenyl)-1H-imidazol-2-one.

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

The canonical SMILES for 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-4-(3,4,5-trimethylphenyl)-1H-imidazol-2-one is COc1cc(C=CC(=O)c2cccc(-n3c(-c4cc(C)c(C)c(C)c4)c[nH]c3=O)c2)ccc1O.

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

The InChIKey is AVKMIMIGXAAQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-17-12-22(13-18(2)19(17)3)24-16-29-28(33)30(24)23-7-5-6-21(15-23)25(31)10-8-20-9-11-26(32)27(14-20)34-4/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]-4-(3,4,5-trimethylphenyl)-1H-imidazol-2-one?

3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-4-(3,4,5-trimethylphenyl)-1H-imidazol-2-one has a molecular weight of 454.53 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-4-(3,4,5-trimethylphenyl)-1H-imidazol-2-one is sourced from PubChem (CID 123896261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).