2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid

C28H25I2N3O5 — CID 126280140

About 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid

2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid (PubChem CID 126280140) has the molecular formula C28H25I2N3O5 and a molecular weight of 737.33 g/mol. Its IUPAC name is 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid
• PubChem CID: 126280140
• Molecular Formula: C28H25I2N3O5
• Molecular Weight: 737.33 g/mol
• Exact Mass: 736.99
• IUPAC Name: 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(I)c(OCC(=O)O)c(I)c2)cc1C(C)C
• InChI: InChI=1S/C28H25I2N3O5/c1-15(2)19-12-20(16(3)9-24(19)37-4)27-32-23-8-6-5-7-18(23)28(36)33(27)31-13-17-10-21(29)26(22(30)11-17)38-14-25(34)35/h5-13,15H,14H2,1-4H3,(H,34,35)
• InChIKey: AZQNJCJIPPXYLS-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.33
LogP ≤ 5	6.06
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 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid?

The IUPAC name of 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid (CID 126280140) is 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(I)c(OCC(=O)O)c(I)c2)cc1C(C)C.

What is the InChIKey of 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid?

The InChIKey is AZQNJCJIPPXYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25I2N3O5/c1-15(2)19-12-20(16(3)9-24(19)37-4)27-32-23-8-6-5-7-18(23)28(36)33(27)31-13-17-10-21(29)26(22(30)11-17)38-14-25(34)35/h5-13,15H,14H2,1-4H3,(H,34,35).

What are the key properties of 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid?

2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid has a molecular weight of 737.33 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid is sourced from PubChem (CID 126280140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).