ethyl (2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate

C29H23ClIN3O6 — CID 126308289

About ethyl (2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate

ethyl (2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate (PubChem CID 126308289) has the molecular formula C29H23ClIN3O6 and a molecular weight of 671.88 g/mol. Its IUPAC name is ethyl (2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate
• PubChem CID: 126308289
• Molecular Formula: C29H23ClIN3O6
• Molecular Weight: 671.88 g/mol
• Exact Mass: 671.03
• IUPAC Name: ethyl (2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate
• SMILES: CCOC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1OC
• InChI: InChI=1S/C29H23ClIN3O6/c1-4-38-29(36)16(2)39-26-21(31)11-17(12-24(26)37-3)15-32-34-27(33-22-8-6-5-7-20(22)28(34)35)25-14-18-13-19(30)9-10-23(18)40-25/h5-16H,4H2,1-3H3/t16-/m0/s1
• InChIKey: FIMQMIYQBNSFEQ-INIZCTEOSA-N
• XLogP: 6.29
• TPSA: 105.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.88
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 ethyl (2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate?

The IUPAC name of ethyl (2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate (CID 126308289) is ethyl (2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate.

What is the SMILES notation for ethyl (2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate?

The canonical SMILES for ethyl (2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate is CCOC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1OC.

What is the InChIKey of ethyl (2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate?

The InChIKey is FIMQMIYQBNSFEQ-INIZCTEOSA-N. The full InChI is InChI=1S/C29H23ClIN3O6/c1-4-38-29(36)16(2)39-26-21(31)11-17(12-24(26)37-3)15-32-34-27(33-22-8-6-5-7-20(22)28(34)35)25-14-18-13-19(30)9-10-23(18)40-25/h5-16H,4H2,1-3H3/t16-/m0/s1.

What are the key properties of ethyl (2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate?

ethyl (2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate has a molecular weight of 671.88 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate is sourced from PubChem (CID 126308289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).