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

C26H24BrN3O4 — CID 126292505

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

ethyl (2R)-2-[1-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate (PubChem CID 126292505) has the molecular formula C26H24BrN3O4 and a molecular weight of 522.40 g/mol. Its IUPAC name is ethyl (2R)-2-[1-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[1-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate
• PubChem CID: 126292505
• Molecular Formula: C26H24BrN3O4
• Molecular Weight: 522.40 g/mol
• Exact Mass: 521.10
• IUPAC Name: ethyl (2R)-2-[1-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate
• SMILES: CCOC(=O)[C@@H](C)Oc1ccc2ccccc2c1C=Nn1c(CC)nc2ccc(Br)cc2c1=O
• InChI: InChI=1S/C26H24BrN3O4/c1-4-24-29-22-12-11-18(27)14-20(22)25(31)30(24)28-15-21-19-9-7-6-8-17(19)10-13-23(21)34-16(3)26(32)33-5-2/h6-16H,4-5H2,1-3H3/t16-/m1/s1
• InChIKey: VZVCXVZUBRBSIJ-MRXNPFEDSA-N
• XLogP: 5.09
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.40
LogP ≤ 5	5.09
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-ethyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate?

The IUPAC name of ethyl (2R)-2-[1-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate (CID 126292505) is ethyl (2R)-2-[1-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate.

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

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

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

The InChIKey is VZVCXVZUBRBSIJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H24BrN3O4/c1-4-24-29-22-12-11-18(27)14-20(22)25(31)30(24)28-15-21-19-9-7-6-8-17(19)10-13-23(21)34-16(3)26(32)33-5-2/h6-16H,4-5H2,1-3H3/t16-/m1/s1.

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

ethyl (2R)-2-[1-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate has a molecular weight of 522.40 g/mol, XLogP of 5.09, 7 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-ethyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate is sourced from PubChem (CID 126292505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).