ethyl (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoate

C26H26BrClN4O6 — CID 126342862

About ethyl (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoate

ethyl (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoate (PubChem CID 126342862) has the molecular formula C26H26BrClN4O6 and a molecular weight of 605.87 g/mol. Its IUPAC name is ethyl (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoate
• PubChem CID: 126342862
• Molecular Formula: C26H26BrClN4O6
• Molecular Weight: 605.87 g/mol
• Exact Mass: 604.07
• IUPAC Name: ethyl (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoate
• SMILES: CCOC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H26BrClN4O6/c1-3-37-26(34)15(2)38-23-20(28)11-16(12-22(23)32(35)36)14-29-31-24(17-7-5-4-6-8-17)30-21-10-9-18(27)13-19(21)25(31)33/h9-15,17H,3-8H2,1-2H3/t15-/m1/s1
• InChIKey: UHIWCIBUZFZNEY-OAHLLOKOSA-N
• XLogP: 5.98
• TPSA: 125.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.87
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoate (CID 126342862) is ethyl (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoate.

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

The canonical SMILES for ethyl (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-].

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

The InChIKey is UHIWCIBUZFZNEY-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H26BrClN4O6/c1-3-37-26(34)15(2)38-23-20(28)11-16(12-22(23)32(35)36)14-29-31-24(17-7-5-4-6-8-17)30-21-10-9-18(27)13-19(21)25(31)33/h9-15,17H,3-8H2,1-2H3/t15-/m1/s1.

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

ethyl (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoate has a molecular weight of 605.87 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoate is sourced from PubChem (CID 126342862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).