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

C28H25BrClN3O5 — CID 126321211

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

4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126321211) has the molecular formula C28H25BrClN3O5 and a molecular weight of 598.88 g/mol. Its IUPAC name is 4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126321211
• Molecular Formula: C28H25BrClN3O5
• Molecular Weight: 598.88 g/mol
• Exact Mass: 597.07
• IUPAC Name: 4-[[4-[[6-bromo-2-[(2S)-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(Cl)c(OCc2ccc(C(=O)O)cc2)c(OC)c1
• InChI: InChI=1S/C28H25BrClN3O5/c1-4-16(2)26-32-23-10-9-20(29)13-21(23)27(34)33(26)31-14-18-11-22(30)25(24(12-18)37-3)38-15-17-5-7-19(8-6-17)28(35)36/h5-14,16H,4,15H2,1-3H3,(H,35,36)/t16-/m0/s1
• InChIKey: MUIHZXHWHHKRSF-INIZCTEOSA-N
• XLogP: 6.49
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.88
LogP ≤ 5	6.49
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-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid (CID 126321211) is 4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[4-[[6-bromo-2-[(2S)-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(Cl)c(OCc2ccc(C(=O)O)cc2)c(OC)c1.

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

The InChIKey is MUIHZXHWHHKRSF-INIZCTEOSA-N. The full InChI is InChI=1S/C28H25BrClN3O5/c1-4-16(2)26-32-23-10-9-20(29)13-21(23)27(34)33(26)31-14-18-11-22(30)25(24(12-18)37-3)38-15-17-5-7-19(8-6-17)28(35)36/h5-14,16H,4,15H2,1-3H3,(H,35,36)/t16-/m0/s1.

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

4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 598.88 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126321211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).