(2R)-2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid

C31H32IN3O6 — CID 126314467

About (2R)-2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid

(2R)-2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid (PubChem CID 126314467) has the molecular formula C31H32IN3O6 and a molecular weight of 669.52 g/mol. Its IUPAC name is (2R)-2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
• PubChem CID: 126314467
• Molecular Formula: C31H32IN3O6
• Molecular Weight: 669.52 g/mol
• Exact Mass: 669.13
• IUPAC Name: (2R)-2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
• SMILES: CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc(I)c1O[C@H](C)C(=O)O
• InChI: InChI=1S/C31H32IN3O6/c1-7-40-27-14-20(13-24(32)28(27)41-19(5)31(37)38)16-33-35-29(34-25-11-9-8-10-21(25)30(35)36)23-15-22(17(2)3)26(39-6)12-18(23)4/h8-17,19H,7H2,1-6H3,(H,37,38)/t19-/m1/s1
• InChIKey: WZNYAVMBPTWGIH-LJQANCHMSA-N
• XLogP: 6.24
• TPSA: 112.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.52
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (2R)-2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

The IUPAC name of (2R)-2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid (CID 126314467) is (2R)-2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid.

What is the SMILES notation for (2R)-2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

The canonical SMILES for (2R)-2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid is CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc(I)c1O[C@H](C)C(=O)O.

What is the InChIKey of (2R)-2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

The InChIKey is WZNYAVMBPTWGIH-LJQANCHMSA-N. The full InChI is InChI=1S/C31H32IN3O6/c1-7-40-27-14-20(13-24(32)28(27)41-19(5)31(37)38)16-33-35-29(34-25-11-9-8-10-21(25)30(35)36)23-15-22(17(2)3)26(39-6)12-18(23)4/h8-17,19H,7H2,1-6H3,(H,37,38)/t19-/m1/s1.

What are the key properties of (2R)-2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

(2R)-2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid has a molecular weight of 669.52 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 126314467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).