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

C23H22Br2ClN3O5 — CID 126313689

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

methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate (PubChem CID 126313689) has the molecular formula C23H22Br2ClN3O5 and a molecular weight of 615.71 g/mol. Its IUPAC name is methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate
• PubChem CID: 126313689
• Molecular Formula: C23H22Br2ClN3O5
• Molecular Weight: 615.71 g/mol
• Exact Mass: 612.96
• IUPAC Name: methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate
• SMILES: COC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c1Cl
• InChI: InChI=1S/C23H22Br2ClN3O5/c1-11(2)21-28-16-7-6-14(24)9-15(16)22(30)29(21)27-10-13-8-17(32-4)20(19(26)18(13)25)34-12(3)23(31)33-5/h6-12H,1-5H3/t12-/m0/s1
• InChIKey: VIXNRMGPQJXAQS-LBPRGKRZSA-N
• XLogP: 5.53
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.71
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate?

The IUPAC name of methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate (CID 126313689) is methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate.

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

The canonical SMILES for methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate is COC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c1Cl.

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

The InChIKey is VIXNRMGPQJXAQS-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H22Br2ClN3O5/c1-11(2)21-28-16-7-6-14(24)9-15(16)22(30)29(21)27-10-13-8-17(32-4)20(19(26)18(13)25)34-12(3)23(31)33-5/h6-12H,1-5H3/t12-/m0/s1.

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

methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate has a molecular weight of 615.71 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate is sourced from PubChem (CID 126313689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).