2-[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid

C24H22Br2ClN3O5 — CID 126317165

About 2-[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid

2-[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid (PubChem CID 126317165) has the molecular formula C24H22Br2ClN3O5 and a molecular weight of 627.72 g/mol. Its IUPAC name is 2-[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid
• PubChem CID: 126317165
• Molecular Formula: C24H22Br2ClN3O5
• Molecular Weight: 627.72 g/mol
• Exact Mass: 624.96
• IUPAC Name: 2-[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid
• SMILES: COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(=O)O
• InChI: InChI=1S/C24H22Br2ClN3O5/c1-34-18-9-14(20(26)21(27)22(18)35-12-19(31)32)11-28-30-23(13-5-3-2-4-6-13)29-17-8-7-15(25)10-16(17)24(30)33/h7-11,13H,2-6,12H2,1H3,(H,31,32)
• InChIKey: XUIDCXPVWNGTKG-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.72
LogP ≤ 5	5.98
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 2-[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid (CID 126317165) is 2-[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid.

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

The canonical SMILES for 2-[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid is COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(=O)O.

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

The InChIKey is XUIDCXPVWNGTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Br2ClN3O5/c1-34-18-9-14(20(26)21(27)22(18)35-12-19(31)32)11-28-30-23(13-5-3-2-4-6-13)29-17-8-7-15(25)10-16(17)24(30)33/h7-11,13H,2-6,12H2,1H3,(H,31,32).

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

2-[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid has a molecular weight of 627.72 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126317165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).