methyl (2R)-2-[2-iodo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate

C29H24IN3O7 — CID 126286135

About methyl (2R)-2-[2-iodo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate

methyl (2R)-2-[2-iodo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate (PubChem CID 126286135) has the molecular formula C29H24IN3O7 and a molecular weight of 653.43 g/mol. Its IUPAC name is methyl (2R)-2-[2-iodo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[2-iodo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
• PubChem CID: 126286135
• Molecular Formula: C29H24IN3O7
• Molecular Weight: 653.43 g/mol
• Exact Mass: 653.07
• IUPAC Name: methyl (2R)-2-[2-iodo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
• SMILES: COC(=O)[C@@H](C)Oc1c(I)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OC
• InChI: InChI=1S/C29H24IN3O7/c1-16(29(35)38-4)39-26-20(30)12-17(13-24(26)37-3)15-31-33-27(32-21-9-6-5-8-18(21)28(33)34)25-14-19-22(36-2)10-7-11-23(19)40-25/h5-16H,1-4H3/t16-/m1/s1
• InChIKey: AHHQJYWOBNUOLK-MRXNPFEDSA-N
• XLogP: 5.25
• TPSA: 114.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.43
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 methyl (2R)-2-[2-iodo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The IUPAC name of methyl (2R)-2-[2-iodo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate (CID 126286135) is methyl (2R)-2-[2-iodo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate.

What is the SMILES notation for methyl (2R)-2-[2-iodo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The canonical SMILES for methyl (2R)-2-[2-iodo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate is COC(=O)[C@@H](C)Oc1c(I)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OC.

What is the InChIKey of methyl (2R)-2-[2-iodo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The InChIKey is AHHQJYWOBNUOLK-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H24IN3O7/c1-16(29(35)38-4)39-26-20(30)12-17(13-24(26)37-3)15-31-33-27(32-21-9-6-5-8-18(21)28(33)34)25-14-19-22(36-2)10-7-11-23(19)40-25/h5-16H,1-4H3/t16-/m1/s1.

What are the key properties of methyl (2R)-2-[2-iodo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

methyl (2R)-2-[2-iodo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate has a molecular weight of 653.43 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[2-iodo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126286135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).