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

C24H24Br3N3O5 — CID 126318542

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

(2S)-2-[2,3-dibromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid (PubChem CID 126318542) has the molecular formula C24H24Br3N3O5 and a molecular weight of 674.18 g/mol. Its IUPAC name is (2S)-2-[2,3-dibromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2,3-dibromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
• PubChem CID: 126318542
• Molecular Formula: C24H24Br3N3O5
• Molecular Weight: 674.18 g/mol
• Exact Mass: 670.93
• IUPAC Name: (2S)-2-[2,3-dibromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(O[C@@H](C)C(=O)O)c(Br)c1Br
• InChI: InChI=1S/C24H24Br3N3O5/c1-4-6-7-19-29-17-9-8-15(25)11-16(17)23(31)30(19)28-12-14-10-18(34-5-2)22(21(27)20(14)26)35-13(3)24(32)33/h8-13H,4-7H2,1-3H3,(H,32,33)/t13-/m0/s1
• InChIKey: LESLZAXPGQQZDF-ZDUSSCGKSA-N
• XLogP: 6.16
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.18
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[2,3-dibromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid (CID 126318542) is (2S)-2-[2,3-dibromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid.

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

The canonical SMILES for (2S)-2-[2,3-dibromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(O[C@@H](C)C(=O)O)c(Br)c1Br.

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

The InChIKey is LESLZAXPGQQZDF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H24Br3N3O5/c1-4-6-7-19-29-17-9-8-15(25)11-16(17)23(31)30(19)28-12-14-10-18(34-5-2)22(21(27)20(14)26)35-13(3)24(32)33/h8-13H,4-7H2,1-3H3,(H,32,33)/t13-/m0/s1.

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

(2S)-2-[2,3-dibromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid has a molecular weight of 674.18 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2,3-dibromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid is sourced from PubChem (CID 126318542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).