2-[2,6-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid

C23H20Br3N3O4 — CID 126333799

About 2-[2,6-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid

2-[2,6-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid (PubChem CID 126333799) has the molecular formula C23H20Br3N3O4 and a molecular weight of 642.14 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2,6-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
• PubChem CID: 126333799
• Molecular Formula: C23H20Br3N3O4
• Molecular Weight: 642.14 g/mol
• Exact Mass: 638.90
• IUPAC Name: 2-[2,6-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1Br
• InChI: InChI=1S/C23H20Br3N3O4/c24-15-6-7-19-16(10-15)23(32)29(22(28-19)14-4-2-1-3-5-14)27-11-13-8-17(25)21(18(26)9-13)33-12-20(30)31/h6-11,14H,1-5,12H2,(H,30,31)
• InChIKey: VQMYMFHJCUXRLA-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 93.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.14
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid?

The IUPAC name of 2-[2,6-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid (CID 126333799) is 2-[2,6-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2,6-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2,6-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid is O=C(O)COc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1Br.

What is the InChIKey of 2-[2,6-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid?

The InChIKey is VQMYMFHJCUXRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Br3N3O4/c24-15-6-7-19-16(10-15)23(32)29(22(28-19)14-4-2-1-3-5-14)27-11-13-8-17(25)21(18(26)9-13)33-12-20(30)31/h6-11,14H,1-5,12H2,(H,30,31).

What are the key properties of 2-[2,6-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid?

2-[2,6-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid has a molecular weight of 642.14 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid is sourced from PubChem (CID 126333799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).