3-[[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid

C27H22Br2ClN3O5 — CID 126304054

About 3-[[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid

3-[[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126304054) has the molecular formula C27H22Br2ClN3O5 and a molecular weight of 663.75 g/mol. Its IUPAC name is 3-[[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126304054
• Molecular Formula: C27H22Br2ClN3O5
• Molecular Weight: 663.75 g/mol
• Exact Mass: 660.96
• IUPAC Name: 3-[[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid
• SMILES: COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1cccc(C(=O)O)c1
• InChI: InChI=1S/C27H22Br2ClN3O5/c1-14(2)25-32-20-8-7-18(28)11-19(20)26(34)33(25)31-12-17-10-21(37-3)24(23(30)22(17)29)38-13-15-5-4-6-16(9-15)27(35)36/h4-12,14H,13H2,1-3H3,(H,35,36)
• InChIKey: MWPAYWQBZODQFH-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.75
LogP ≤ 5	6.87
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-[[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid (CID 126304054) is 3-[[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid.

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

The canonical SMILES for 3-[[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid is COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid?

The InChIKey is MWPAYWQBZODQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Br2ClN3O5/c1-14(2)25-32-20-8-7-18(28)11-19(20)26(34)33(25)31-12-17-10-21(37-3)24(23(30)22(17)29)38-13-15-5-4-6-16(9-15)27(35)36/h4-12,14H,13H2,1-3H3,(H,35,36).

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

3-[[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 663.75 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126304054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).