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

C28H24Br2ClN3O5 — CID 126342834

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

4-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126342834) has the molecular formula C28H24Br2ClN3O5 and a molecular weight of 677.78 g/mol. Its IUPAC name is 4-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126342834
• Molecular Formula: C28H24Br2ClN3O5
• Molecular Weight: 677.78 g/mol
• Exact Mass: 674.98
• IUPAC Name: 4-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccc(C(=O)O)cc2)c(Cl)c1Br
• InChI: InChI=1S/C28H24Br2ClN3O5/c1-4-15(2)26-33-21-10-9-19(29)12-20(21)27(35)34(26)32-13-18-11-22(38-3)25(24(31)23(18)30)39-14-16-5-7-17(8-6-16)28(36)37/h5-13,15H,4,14H2,1-3H3,(H,36,37)/t15-/m1/s1
• InChIKey: UDGWJVCCLHUZKG-OAHLLOKOSA-N
• XLogP: 7.26
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.78
LogP ≤ 5	7.26
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 4-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid (CID 126342834) is 4-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccc(C(=O)O)cc2)c(Cl)c1Br.

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

The InChIKey is UDGWJVCCLHUZKG-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H24Br2ClN3O5/c1-4-15(2)26-33-21-10-9-19(29)12-20(21)27(35)34(26)32-13-18-11-22(38-3)25(24(31)23(18)30)39-14-16-5-7-17(8-6-16)28(36)37/h5-13,15H,4,14H2,1-3H3,(H,36,37)/t15-/m1/s1.

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

4-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 677.78 g/mol, XLogP of 7.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126342834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).