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

C28H25BrIN3O5 — CID 126343170

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

3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126343170) has the molecular formula C28H25BrIN3O5 and a molecular weight of 690.33 g/mol. Its IUPAC name is 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126343170
• Molecular Formula: C28H25BrIN3O5
• Molecular Weight: 690.33 g/mol
• Exact Mass: 689.00
• IUPAC Name: 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2cccc(C(=O)O)c2)c(OC)c1
• InChI: InChI=1S/C28H25BrIN3O5/c1-4-16(2)26-32-23-9-8-20(29)13-21(23)27(34)33(26)31-14-18-11-22(30)25(24(12-18)37-3)38-15-17-6-5-7-19(10-17)28(35)36/h5-14,16H,4,15H2,1-3H3,(H,35,36)/t16-/m1/s1
• InChIKey: VXBGCGIIXCMKRZ-MRXNPFEDSA-N
• XLogP: 6.45
• 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	690.33
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-iodo-6-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid (CID 126343170) is 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-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-iodo-6-methoxyphenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(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-iodo-6-methoxyphenoxy]methyl]benzoic acid?

The InChIKey is VXBGCGIIXCMKRZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H25BrIN3O5/c1-4-16(2)26-32-23-9-8-20(29)13-21(23)27(34)33(26)31-14-18-11-22(30)25(24(12-18)37-3)38-15-17-6-5-7-19(10-17)28(35)36/h5-14,16H,4,15H2,1-3H3,(H,35,36)/t16-/m1/s1.

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

3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 690.33 g/mol, XLogP of 6.45, 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-iodo-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126343170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).