4-[[2-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid

C34H30IN3O5 — CID 126303780

About 4-[[2-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid

4-[[2-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126303780) has the molecular formula C34H30IN3O5 and a molecular weight of 687.53 g/mol. Its IUPAC name is 4-[[2-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126303780
• Molecular Formula: C34H30IN3O5
• Molecular Weight: 687.53 g/mol
• Exact Mass: 687.12
• IUPAC Name: 4-[[2-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCc3ccc(C(=O)O)cc3)c(I)c2)cc1C(C)C
• InChI: InChI=1S/C34H30IN3O5/c1-20(2)26-17-27(21(3)15-31(26)42-4)32-37-29-8-6-5-7-25(29)33(39)38(32)36-18-23-11-14-30(28(35)16-23)43-19-22-9-12-24(13-10-22)34(40)41/h5-18,20H,19H2,1-4H3,(H,40,41)
• InChIKey: UJGNRBSSGWWXMV-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.53
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid (CID 126303780) is 4-[[2-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCc3ccc(C(=O)O)cc3)c(I)c2)cc1C(C)C.

What is the InChIKey of 4-[[2-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?

The InChIKey is UJGNRBSSGWWXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30IN3O5/c1-20(2)26-17-27(21(3)15-31(26)42-4)32-37-29-8-6-5-7-25(29)33(39)38(32)36-18-23-11-14-30(28(35)16-23)43-19-22-9-12-24(13-10-22)34(40)41/h5-18,20H,19H2,1-4H3,(H,40,41).

What are the key properties of 4-[[2-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?

4-[[2-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 687.53 g/mol, XLogP of 7.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126303780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).