ethyl (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate

C25H27BrIN3O5 — CID 126285114

About ethyl (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate

ethyl (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate (PubChem CID 126285114) has the molecular formula C25H27BrIN3O5 and a molecular weight of 656.32 g/mol. Its IUPAC name is ethyl (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate
• PubChem CID: 126285114
• Molecular Formula: C25H27BrIN3O5
• Molecular Weight: 656.32 g/mol
• Exact Mass: 655.02
• IUPAC Name: ethyl (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate
• SMILES: CCOC(=O)[C@@H](C)Oc1c(I)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC
• InChI: InChI=1S/C25H27BrIN3O5/c1-7-34-23(32)14(2)35-21-18(27)10-15(11-20(21)33-6)13-28-30-22(31)17-12-16(26)8-9-19(17)29-24(30)25(3,4)5/h8-14H,7H2,1-6H3/t14-/m1/s1
• InChIKey: HFIZIEHCFBPFNE-CQSZACIVSA-N
• XLogP: 5.28
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.32
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 ethyl (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate (CID 126285114) is ethyl (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate.

What is the SMILES notation for ethyl (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate?

The canonical SMILES for ethyl (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1c(I)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC.

What is the InChIKey of ethyl (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate?

The InChIKey is HFIZIEHCFBPFNE-CQSZACIVSA-N. The full InChI is InChI=1S/C25H27BrIN3O5/c1-7-34-23(32)14(2)35-21-18(27)10-15(11-20(21)33-6)13-28-30-22(31)17-12-16(26)8-9-19(17)29-24(30)25(3,4)5/h8-14H,7H2,1-6H3/t14-/m1/s1.

What are the key properties of ethyl (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate?

ethyl (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate has a molecular weight of 656.32 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate is sourced from PubChem (CID 126285114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).