ethyl (2R)-2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate

C28H28BrN3O4 — CID 126300423

About ethyl (2R)-2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate

ethyl (2R)-2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate (PubChem CID 126300423) has the molecular formula C28H28BrN3O4 and a molecular weight of 550.45 g/mol. Its IUPAC name is ethyl (2R)-2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate
• PubChem CID: 126300423
• Molecular Formula: C28H28BrN3O4
• Molecular Weight: 550.45 g/mol
• Exact Mass: 549.13
• IUPAC Name: ethyl (2R)-2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate
• SMILES: CCOC(=O)[C@@H](C)Oc1ccc2ccccc2c1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O
• InChI: InChI=1S/C28H28BrN3O4/c1-6-35-26(34)17(2)36-24-14-11-18-9-7-8-10-20(18)22(24)16-30-32-25(33)21-15-19(29)12-13-23(21)31-27(32)28(3,4)5/h7-17H,6H2,1-5H3/t17-/m1/s1
• InChIKey: AVQDHTIEKMLRGN-QGZVFWFLSA-N
• XLogP: 5.82
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.45
LogP ≤ 5	5.82
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 (2R)-2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate?

The IUPAC name of ethyl (2R)-2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate (CID 126300423) is ethyl (2R)-2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate.

What is the SMILES notation for ethyl (2R)-2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate?

The canonical SMILES for ethyl (2R)-2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate is CCOC(=O)[C@@H](C)Oc1ccc2ccccc2c1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O.

What is the InChIKey of ethyl (2R)-2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate?

The InChIKey is AVQDHTIEKMLRGN-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H28BrN3O4/c1-6-35-26(34)17(2)36-24-14-11-18-9-7-8-10-20(18)22(24)16-30-32-25(33)21-15-19(29)12-13-23(21)31-27(32)28(3,4)5/h7-17H,6H2,1-5H3/t17-/m1/s1.

What are the key properties of ethyl (2R)-2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate?

ethyl (2R)-2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate has a molecular weight of 550.45 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate is sourced from PubChem (CID 126300423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).