N-[2-(2-hydroxy-5-methoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-4-prop-2-enoxybenzamide

C25H22IN3O5 — CID 11837948

About N-[2-(2-hydroxy-5-methoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-4-prop-2-enoxybenzamide

N-[2-(2-hydroxy-5-methoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-4-prop-2-enoxybenzamide (PubChem CID 11837948) has the molecular formula C25H22IN3O5 and a molecular weight of 571.37 g/mol. Its IUPAC name is N-[2-(2-hydroxy-5-methoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-4-prop-2-enoxybenzamide.

Molecular Properties

• Compound Name: N-[2-(2-hydroxy-5-methoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-4-prop-2-enoxybenzamide
• PubChem CID: 11837948
• Molecular Formula: C25H22IN3O5
• Molecular Weight: 571.37 g/mol
• Exact Mass: 571.06
• IUPAC Name: N-[2-(2-hydroxy-5-methoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-4-prop-2-enoxybenzamide
• SMILES: C=CCOc1ccc(C(=O)NN2C(=O)c3cc(I)ccc3NC2c2cc(OC)ccc2O)cc1
• InChI: InChI=1S/C25H22IN3O5/c1-3-12-34-17-7-4-15(5-8-17)24(31)28-29-23(20-14-18(33-2)9-11-22(20)30)27-21-10-6-16(26)13-19(21)25(29)32/h3-11,13-14,23,27,30H,1,12H2,2H3,(H,28,31)
• InChIKey: GZMBTDAJOZTATO-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.37
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxy-5-methoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-4-prop-2-enoxybenzamide?

The IUPAC name of N-[2-(2-hydroxy-5-methoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-4-prop-2-enoxybenzamide (CID 11837948) is N-[2-(2-hydroxy-5-methoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-4-prop-2-enoxybenzamide.

What is the SMILES notation for N-[2-(2-hydroxy-5-methoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-4-prop-2-enoxybenzamide?

The canonical SMILES for N-[2-(2-hydroxy-5-methoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)NN2C(=O)c3cc(I)ccc3NC2c2cc(OC)ccc2O)cc1.

What is the InChIKey of N-[2-(2-hydroxy-5-methoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-4-prop-2-enoxybenzamide?

The InChIKey is GZMBTDAJOZTATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22IN3O5/c1-3-12-34-17-7-4-15(5-8-17)24(31)28-29-23(20-14-18(33-2)9-11-22(20)30)27-21-10-6-16(26)13-19(21)25(29)32/h3-11,13-14,23,27,30H,1,12H2,2H3,(H,28,31).

What are the key properties of N-[2-(2-hydroxy-5-methoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-4-prop-2-enoxybenzamide?

N-[2-(2-hydroxy-5-methoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-4-prop-2-enoxybenzamide has a molecular weight of 571.37 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-hydroxy-5-methoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-4-prop-2-enoxybenzamide is sourced from PubChem (CID 11837948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).