ethyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate

C23H23BrN4O7 — CID 126300077

About ethyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate

ethyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate (PubChem CID 126300077) has the molecular formula C23H23BrN4O7 and a molecular weight of 547.36 g/mol. Its IUPAC name is ethyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate
• PubChem CID: 126300077
• Molecular Formula: C23H23BrN4O7
• Molecular Weight: 547.36 g/mol
• Exact Mass: 546.08
• IUPAC Name: ethyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate
• SMILES: CCOC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H23BrN4O7/c1-5-20-26-17-8-7-15(24)11-16(17)22(29)27(20)25-12-14-9-18(28(31)32)21(19(10-14)33-4)35-13(3)23(30)34-6-2/h7-13H,5-6H2,1-4H3/t13-/m0/s1
• InChIKey: KAAZWCGQFYAKSY-ZDUSSCGKSA-N
• XLogP: 3.85
• TPSA: 135.15 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.36
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate?

The IUPAC name of ethyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate (CID 126300077) is ethyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate.

What is the SMILES notation for ethyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate?

The canonical SMILES for ethyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate is CCOC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-].

What is the InChIKey of ethyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate?

The InChIKey is KAAZWCGQFYAKSY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23BrN4O7/c1-5-20-26-17-8-7-15(24)11-16(17)22(29)27(20)25-12-14-9-18(28(31)32)21(19(10-14)33-4)35-13(3)23(30)34-6-2/h7-13H,5-6H2,1-4H3/t13-/m0/s1.

What are the key properties of ethyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate?

ethyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate has a molecular weight of 547.36 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate is sourced from PubChem (CID 126300077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).