(2S)-2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid

C27H19BrClN3O6 — CID 126306240

About (2S)-2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid

(2S)-2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 126306240) has the molecular formula C27H19BrClN3O6 and a molecular weight of 596.82 g/mol. Its IUPAC name is (2S)-2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid
• PubChem CID: 126306240
• Molecular Formula: C27H19BrClN3O6
• Molecular Weight: 596.82 g/mol
• Exact Mass: 595.01
• IUPAC Name: (2S)-2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid
• SMILES: COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)cc1O[C@@H](C)C(=O)O
• InChI: InChI=1S/C27H19BrClN3O6/c1-14(27(34)35)37-23-12-19(28)16(11-22(23)36-2)13-30-32-25(31-20-6-4-3-5-18(20)26(32)33)24-10-15-9-17(29)7-8-21(15)38-24/h3-14H,1-2H3,(H,34,35)/t14-/m0/s1
• InChIKey: UNKFDBSFSHOZSQ-AWEZNQCLSA-N
• XLogP: 5.97
• TPSA: 116.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.82
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid?

The IUPAC name of (2S)-2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid (CID 126306240) is (2S)-2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid is COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)cc1O[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid?

The InChIKey is UNKFDBSFSHOZSQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H19BrClN3O6/c1-14(27(34)35)37-23-12-19(28)16(11-22(23)36-2)13-30-32-25(31-20-6-4-3-5-18(20)26(32)33)24-10-15-9-17(29)7-8-21(15)38-24/h3-14H,1-2H3,(H,34,35)/t14-/m0/s1.

What are the key properties of (2S)-2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid?

(2S)-2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 596.82 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126306240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).