ethyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoate

C30H25BrClN3O6 — CID 126295203

About ethyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoate

ethyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoate (PubChem CID 126295203) has the molecular formula C30H25BrClN3O6 and a molecular weight of 638.90 g/mol. Its IUPAC name is ethyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoate
• PubChem CID: 126295203
• Molecular Formula: C30H25BrClN3O6
• Molecular Weight: 638.90 g/mol
• Exact Mass: 637.06
• IUPAC Name: ethyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoate
• SMILES: CCOC(=O)[C@@H](C)Oc1c(OCC)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)c1Cl
• InChI: InChI=1S/C30H25BrClN3O6/c1-4-38-23-15-19(25(31)26(32)27(23)40-17(3)30(37)39-5-2)16-33-35-28(24-14-18-10-6-9-13-22(18)41-24)34-21-12-8-7-11-20(21)29(35)36/h6-17H,4-5H2,1-3H3/t17-/m1/s1
• InChIKey: KSZXEWYVQZRKJP-QGZVFWFLSA-N
• XLogP: 6.84
• TPSA: 105.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.90
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoate (CID 126295203) is ethyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoate.

What is the SMILES notation for ethyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoate?

The canonical SMILES for ethyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1c(OCC)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)c1Cl.

What is the InChIKey of ethyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoate?

The InChIKey is KSZXEWYVQZRKJP-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H25BrClN3O6/c1-4-38-23-15-19(25(31)26(32)27(23)40-17(3)30(37)39-5-2)16-33-35-28(24-14-18-10-6-9-13-22(18)41-24)34-21-12-8-7-11-20(21)29(35)36/h6-17H,4-5H2,1-3H3/t17-/m1/s1.

What are the key properties of ethyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoate?

ethyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoate has a molecular weight of 638.90 g/mol, XLogP of 6.84, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoate is sourced from PubChem (CID 126295203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).