(2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid

C28H22ClN3O7 — CID 126287129

About (2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid

(2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid (PubChem CID 126287129) has the molecular formula C28H22ClN3O7 and a molecular weight of 547.95 g/mol. Its IUPAC name is (2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
• PubChem CID: 126287129
• Molecular Formula: C28H22ClN3O7
• Molecular Weight: 547.95 g/mol
• Exact Mass: 547.11
• IUPAC Name: (2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
• SMILES: COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O
• InChI: InChI=1S/C28H22ClN3O7/c1-15(28(34)35)38-25-22(36-2)10-16(11-23(25)37-3)14-30-32-26(31-20-7-5-4-6-19(20)27(32)33)24-13-17-12-18(29)8-9-21(17)39-24/h4-15H,1-3H3,(H,34,35)/t15-/m0/s1
• InChIKey: LCSIUGYIOASOJT-HNNXBMFYSA-N
• XLogP: 5.21
• TPSA: 125.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.95
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
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 (2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid?

The IUPAC name of (2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid (CID 126287129) is (2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid is COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid?

The InChIKey is LCSIUGYIOASOJT-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H22ClN3O7/c1-15(28(34)35)38-25-22(36-2)10-16(11-23(25)37-3)14-30-32-26(31-20-7-5-4-6-19(20)27(32)33)24-13-17-12-18(29)8-9-21(17)39-24/h4-15H,1-3H3,(H,34,35)/t15-/m0/s1.

What are the key properties of (2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid?

(2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid has a molecular weight of 547.95 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid is sourced from PubChem (CID 126287129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).