3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid

C28H26BrN3O5 — CID 126323039

About 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid

3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126323039) has the molecular formula C28H26BrN3O5 and a molecular weight of 564.44 g/mol. Its IUPAC name is 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126323039
• Molecular Formula: C28H26BrN3O5
• Molecular Weight: 564.44 g/mol
• Exact Mass: 563.11
• IUPAC Name: 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(C(=O)O)c2)c(OC)c1
• InChI: InChI=1S/C28H26BrN3O5/c1-4-17(2)26-31-23-10-9-21(29)14-22(23)27(33)32(26)30-15-18-8-11-24(25(13-18)36-3)37-16-19-6-5-7-20(12-19)28(34)35/h5-15,17H,4,16H2,1-3H3,(H,34,35)/t17-/m1/s1
• InChIKey: NOUKJLDHFMNPBL-QGZVFWFLSA-N
• XLogP: 5.84
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.44
LogP ≤ 5	5.84
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 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid (CID 126323039) is 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(C(=O)O)c2)c(OC)c1.

What is the InChIKey of 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid?

The InChIKey is NOUKJLDHFMNPBL-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H26BrN3O5/c1-4-17(2)26-31-23-10-9-21(29)14-22(23)27(33)32(26)30-15-18-8-11-24(25(13-18)36-3)37-16-19-6-5-7-20(12-19)28(34)35/h5-15,17H,4,16H2,1-3H3,(H,34,35)/t17-/m1/s1.

What are the key properties of 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid?

3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 564.44 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126323039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).