ethyl (2S)-2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate

C23H22Br2ClN3O5 — CID 126285571

About ethyl (2S)-2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate

ethyl (2S)-2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate (PubChem CID 126285571) has the molecular formula C23H22Br2ClN3O5 and a molecular weight of 615.71 g/mol. Its IUPAC name is ethyl (2S)-2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate
• PubChem CID: 126285571
• Molecular Formula: C23H22Br2ClN3O5
• Molecular Weight: 615.71 g/mol
• Exact Mass: 612.96
• IUPAC Name: ethyl (2S)-2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate
• SMILES: CCOC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)c1Cl
• InChI: InChI=1S/C23H22Br2ClN3O5/c1-5-18-28-16-8-7-14(24)10-15(16)22(30)29(18)27-11-13-9-17(32-4)21(20(26)19(13)25)34-12(3)23(31)33-6-2/h7-12H,5-6H2,1-4H3/t12-/m0/s1
• InChIKey: HJLWGRBZLJROKO-LBPRGKRZSA-N
• XLogP: 5.36
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.71
LogP ≤ 5	5.36
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 ethyl (2S)-2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate?

The IUPAC name of ethyl (2S)-2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate (CID 126285571) is ethyl (2S)-2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate.

What is the SMILES notation for ethyl (2S)-2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate?

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

What is the InChIKey of ethyl (2S)-2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate?

The InChIKey is HJLWGRBZLJROKO-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H22Br2ClN3O5/c1-5-18-28-16-8-7-14(24)10-15(16)22(30)29(18)27-11-13-9-17(32-4)21(20(26)19(13)25)34-12(3)23(31)33-6-2/h7-12H,5-6H2,1-4H3/t12-/m0/s1.

What are the key properties of ethyl (2S)-2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate?

ethyl (2S)-2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate has a molecular weight of 615.71 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate is sourced from PubChem (CID 126285571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).