[3-bromo-2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate

C30H29BrClN3O5 — CID 126301045

About [3-bromo-2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate

[3-bromo-2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate (PubChem CID 126301045) has the molecular formula C30H29BrClN3O5 and a molecular weight of 626.94 g/mol. Its IUPAC name is [3-bromo-2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate.

Molecular Properties

• Compound Name: [3-bromo-2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate
• PubChem CID: 126301045
• Molecular Formula: C30H29BrClN3O5
• Molecular Weight: 626.94 g/mol
• Exact Mass: 625.10
• IUPAC Name: [3-bromo-2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OC(C)=O)c(Cl)c2Br)cc1C(C)C
• InChI: InChI=1S/C30H29BrClN3O5/c1-7-39-24-12-17(4)22(14-21(24)16(2)3)29-34-23-11-9-8-10-20(23)30(37)35(29)33-15-19-13-25(38-6)28(40-18(5)36)27(32)26(19)31/h8-16H,7H2,1-6H3
• InChIKey: CFQHPWABHLSCSG-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.94
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate?

The IUPAC name of [3-bromo-2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate (CID 126301045) is [3-bromo-2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate.

What is the SMILES notation for [3-bromo-2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate?

The canonical SMILES for [3-bromo-2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OC(C)=O)c(Cl)c2Br)cc1C(C)C.

What is the InChIKey of [3-bromo-2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate?

The InChIKey is CFQHPWABHLSCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrClN3O5/c1-7-39-24-12-17(4)22(14-21(24)16(2)3)29-34-23-11-9-8-10-20(23)30(37)35(29)33-15-19-13-25(38-6)28(40-18(5)36)27(32)26(19)31/h8-16H,7H2,1-6H3.

What are the key properties of [3-bromo-2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate?

[3-bromo-2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate has a molecular weight of 626.94 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-bromo-2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate is sourced from PubChem (CID 126301045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).