(2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid

C27H19Cl2N3O6 — CID 126314059

About (2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid

(2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid (PubChem CID 126314059) has the molecular formula C27H19Cl2N3O6 and a molecular weight of 552.37 g/mol. Its IUPAC name is (2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
• PubChem CID: 126314059
• Molecular Formula: C27H19Cl2N3O6
• Molecular Weight: 552.37 g/mol
• Exact Mass: 551.07
• IUPAC Name: (2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)c(O[C@H](C)C(=O)O)c(Cl)c3)cc12
• InChI: InChI=1S/C27H19Cl2N3O6/c1-14(27(34)35)37-24-18(28)10-15(11-19(24)29)13-30-32-25(31-20-7-4-3-6-16(20)26(32)33)23-12-17-21(36-2)8-5-9-22(17)38-23/h3-14H,1-2H3,(H,34,35)/t14-/m1/s1
• InChIKey: VIRVPRBLIXGGHM-CQSZACIVSA-N
• XLogP: 5.86
• 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	552.37
LogP ≤ 5	5.86
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 (2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

The IUPAC name of (2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid (CID 126314059) is (2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid.

What is the SMILES notation for (2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

The canonical SMILES for (2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)c(O[C@H](C)C(=O)O)c(Cl)c3)cc12.

What is the InChIKey of (2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

The InChIKey is VIRVPRBLIXGGHM-CQSZACIVSA-N. The full InChI is InChI=1S/C27H19Cl2N3O6/c1-14(27(34)35)37-24-18(28)10-15(11-19(24)29)13-30-32-25(31-20-7-4-3-6-16(20)26(32)33)23-12-17-21(36-2)8-5-9-22(17)38-23/h3-14H,1-2H3,(H,34,35)/t14-/m1/s1.

What are the key properties of (2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

(2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid has a molecular weight of 552.37 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 126314059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).