1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[(E)-2-(4-iodophenyl)ethenyl]pyrimidin-2-one

C23H23IN2O4 — CID 89034043

About 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[(E)-2-(4-iodophenyl)ethenyl]pyrimidin-2-one

1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[(E)-2-(4-iodophenyl)ethenyl]pyrimidin-2-one (PubChem CID 89034043) has the molecular formula C23H23IN2O4 and a molecular weight of 518.35 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[(E)-2-(4-iodophenyl)ethenyl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[(E)-2-(4-iodophenyl)ethenyl]pyrimidin-2-one
• PubChem CID: 89034043
• Molecular Formula: C23H23IN2O4
• Molecular Weight: 518.35 g/mol
• Exact Mass: 518.07
• IUPAC Name: 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[(E)-2-(4-iodophenyl)ethenyl]pyrimidin-2-one
• SMILES: COc1cc(-n2ccc(/C=C/c3ccc(I)cc3)nc2=O)ccc1OCC(C)(C)O
• InChI: InChI=1S/C23H23IN2O4/c1-23(2,28)15-30-20-11-10-19(14-21(20)29-3)26-13-12-18(25-22(26)27)9-6-16-4-7-17(24)8-5-16/h4-14,28H,15H2,1-3H3/b9-6+
• InChIKey: KSMKVQUWIONBEQ-RMKNXTFCSA-N
• XLogP: 4.17
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.35
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[(E)-2-(4-iodophenyl)ethenyl]pyrimidin-2-one?

The IUPAC name of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[(E)-2-(4-iodophenyl)ethenyl]pyrimidin-2-one (CID 89034043) is 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[(E)-2-(4-iodophenyl)ethenyl]pyrimidin-2-one.

What is the SMILES notation for 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[(E)-2-(4-iodophenyl)ethenyl]pyrimidin-2-one?

The canonical SMILES for 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[(E)-2-(4-iodophenyl)ethenyl]pyrimidin-2-one is COc1cc(-n2ccc(/C=C/c3ccc(I)cc3)nc2=O)ccc1OCC(C)(C)O.

What is the InChIKey of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[(E)-2-(4-iodophenyl)ethenyl]pyrimidin-2-one?

The InChIKey is KSMKVQUWIONBEQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H23IN2O4/c1-23(2,28)15-30-20-11-10-19(14-21(20)29-3)26-13-12-18(25-22(26)27)9-6-16-4-7-17(24)8-5-16/h4-14,28H,15H2,1-3H3/b9-6+.

What are the key properties of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[(E)-2-(4-iodophenyl)ethenyl]pyrimidin-2-one?

1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[(E)-2-(4-iodophenyl)ethenyl]pyrimidin-2-one has a molecular weight of 518.35 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[(E)-2-(4-iodophenyl)ethenyl]pyrimidin-2-one is sourced from PubChem (CID 89034043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).