(2S)-2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid

C27H20BrN3O6 — CID 126288456

About (2S)-2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid

(2S)-2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid (PubChem CID 126288456) has the molecular formula C27H20BrN3O6 and a molecular weight of 562.38 g/mol. Its IUPAC name is (2S)-2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
• PubChem CID: 126288456
• Molecular Formula: C27H20BrN3O6
• Molecular Weight: 562.38 g/mol
• Exact Mass: 561.05
• IUPAC Name: (2S)-2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)ccc3O[C@@H](C)C(=O)O)cc12
• InChI: InChI=1S/C27H20BrN3O6/c1-15(27(33)34)36-21-11-10-17(28)12-16(21)14-29-31-25(30-20-7-4-3-6-18(20)26(31)32)24-13-19-22(35-2)8-5-9-23(19)37-24/h3-15H,1-2H3,(H,33,34)/t15-/m0/s1
• InChIKey: NCEFMHLBIYFWAU-HNNXBMFYSA-N
• XLogP: 5.31
• TPSA: 116.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.38
LogP ≤ 5	5.31
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-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

The IUPAC name of (2S)-2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid (CID 126288456) is (2S)-2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid.

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

The canonical SMILES for (2S)-2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)ccc3O[C@@H](C)C(=O)O)cc12.

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

The InChIKey is NCEFMHLBIYFWAU-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H20BrN3O6/c1-15(27(33)34)36-21-11-10-17(28)12-16(21)14-29-31-25(30-20-7-4-3-6-18(20)26(31)32)24-13-19-22(35-2)8-5-9-23(19)37-24/h3-15H,1-2H3,(H,33,34)/t15-/m0/s1.

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

(2S)-2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid has a molecular weight of 562.38 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 126288456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).