ethyl 2-[2-bromo-4-chloro-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate

C30H29BrClN3O5 — CID 126292421

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

ethyl 2-[2-bromo-4-chloro-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate (PubChem CID 126292421) has the molecular formula C30H29BrClN3O5 and a molecular weight of 626.94 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-chloro-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-bromo-4-chloro-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
• PubChem CID: 126292421
• Molecular Formula: C30H29BrClN3O5
• Molecular Weight: 626.94 g/mol
• Exact Mass: 625.10
• IUPAC Name: ethyl 2-[2-bromo-4-chloro-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(Br)cc(Cl)cc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O
• InChI: InChI=1S/C30H29BrClN3O5/c1-6-39-27(36)16-40-28-19(12-20(32)13-24(28)31)15-33-35-29(34-25-10-8-7-9-21(25)30(35)37)23-14-22(17(2)3)26(38-5)11-18(23)4/h7-15,17H,6,16H2,1-5H3
• InChIKey: ZQEKLHXXKKNGNT-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.94
LogP ≤ 5	6.74
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 2-[2-bromo-4-chloro-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-bromo-4-chloro-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate (CID 126292421) is ethyl 2-[2-bromo-4-chloro-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate.

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

The canonical SMILES for ethyl 2-[2-bromo-4-chloro-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate is CCOC(=O)COc1c(Br)cc(Cl)cc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O.

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

The InChIKey is ZQEKLHXXKKNGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrClN3O5/c1-6-39-27(36)16-40-28-19(12-20(32)13-24(28)31)15-33-35-29(34-25-10-8-7-9-21(25)30(35)37)23-14-22(17(2)3)26(38-5)11-18(23)4/h7-15,17H,6,16H2,1-5H3.

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

ethyl 2-[2-bromo-4-chloro-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate has a molecular weight of 626.94 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-bromo-4-chloro-6-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126292421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).