ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]acetate

C23H22BrCl2N3O4 — CID 126321876

About ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]acetate

ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]acetate (PubChem CID 126321876) has the molecular formula C23H22BrCl2N3O4 and a molecular weight of 555.26 g/mol. Its IUPAC name is ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]acetate
• PubChem CID: 126321876
• Molecular Formula: C23H22BrCl2N3O4
• Molecular Weight: 555.26 g/mol
• Exact Mass: 553.02
• IUPAC Name: ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]acetate
• SMILES: CCOC(=O)COc1c(Cl)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Cl
• InChI: InChI=1S/C23H22BrCl2N3O4/c1-4-13(3)22-28-19-7-6-15(24)10-16(19)23(31)29(22)27-11-14-8-17(25)21(18(26)9-14)33-12-20(30)32-5-2/h6-11,13H,4-5,12H2,1-3H3/t13-/m0/s1
• InChIKey: WPYGITZMXXNMSQ-ZDUSSCGKSA-N
• XLogP: 5.80
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.26
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
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 ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]acetate?

The IUPAC name of ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]acetate (CID 126321876) is ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]acetate is CCOC(=O)COc1c(Cl)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Cl.

What is the InChIKey of ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]acetate?

The InChIKey is WPYGITZMXXNMSQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22BrCl2N3O4/c1-4-13(3)22-28-19-7-6-15(24)10-16(19)23(31)29(22)27-11-14-8-17(25)21(18(26)9-14)33-12-20(30)32-5-2/h6-11,13H,4-5,12H2,1-3H3/t13-/m0/s1.

What are the key properties of ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]acetate?

ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]acetate has a molecular weight of 555.26 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]acetate is sourced from PubChem (CID 126321876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).