(2S)-2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid

C19H14Br3N3O4 — CID 126289490

About (2S)-2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid

(2S)-2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid (PubChem CID 126289490) has the molecular formula C19H14Br3N3O4 and a molecular weight of 588.05 g/mol. Its IUPAC name is (2S)-2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
• PubChem CID: 126289490
• Molecular Formula: C19H14Br3N3O4
• Molecular Weight: 588.05 g/mol
• Exact Mass: 584.85
• IUPAC Name: (2S)-2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
• SMILES: Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@@H](C)C(=O)O)c(Br)c1
• InChI: InChI=1S/C19H14Br3N3O4/c1-9(19(27)28)29-17-14(21)5-11(6-15(17)22)8-23-25-10(2)24-16-4-3-12(20)7-13(16)18(25)26/h3-9H,1-2H3,(H,27,28)/t9-/m0/s1
• InChIKey: PHIZQJHQQBCSHA-VIFPVBQESA-N
• XLogP: 4.73
• TPSA: 93.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.05
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?

The IUPAC name of (2S)-2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid (CID 126289490) is (2S)-2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@@H](C)C(=O)O)c(Br)c1.

What is the InChIKey of (2S)-2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?

The InChIKey is PHIZQJHQQBCSHA-VIFPVBQESA-N. The full InChI is InChI=1S/C19H14Br3N3O4/c1-9(19(27)28)29-17-14(21)5-11(6-15(17)22)8-23-25-10(2)24-16-4-3-12(20)7-13(16)18(25)26/h3-9H,1-2H3,(H,27,28)/t9-/m0/s1.

What are the key properties of (2S)-2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?

(2S)-2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid has a molecular weight of 588.05 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 126289490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).