ethyl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]acetate

C23H23BrN4O6 — CID 126299126

IUPACethyl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C23H23BrN4O6/c1-5-33-20(29)13-34-19-9-6-14(10-18(19)28(31)32)12-25-27-21(30)16-11-15(24)7-8-17(16)26-22(27)23(2,3)4/h6-12H,5,13H2,1-4H3
InChIKeyGFSQIGQAYBAUOQ-UHFFFAOYSA-N
MW531.36 g/mol
LogP4.19
Rot. Bonds7

About ethyl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]acetate

ethyl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]acetate (PubChem CID 126299126) has the molecular formula C23H23BrN4O6 and a molecular weight of 531.36 g/mol. Its IUPAC name is ethyl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]acetate
PubChem CID126299126
Molecular FormulaC23H23BrN4O6
Molecular Weight531.36 g/mol
Exact Mass530.08
IUPAC Nameethyl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C23H23BrN4O6/c1-5-33-20(29)13-34-19-9-6-14(10-18(19)28(31)32)12-25-27-21(30)16-11-15(24)7-8-17(16)26-22(27)23(2,3)4/h6-12H,5,13H2,1-4H3
InChIKeyGFSQIGQAYBAUOQ-UHFFFAOYSA-N
XLogP4.19
TPSA125.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.36
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

6-bromo-2-tert-butyl-3-[(3-nitro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126285250
6-bromo-2-tert-butyl-3-[[3-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298469
ethyl 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126301754
6-bromo-2-tert-butyl-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126305730
ethyl 2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 126310345
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
CID 126288200
ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 126312292
ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126293302
ethyl (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoate
CID 126287662
2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]acetamide
CID 126294809
ethyl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]acetate
CID 126312870
propan-2-yl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetate
CID 126314380

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]acetate (CID 126299126) is ethyl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]acetate is CCOC(=O)COc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]acetate?
The InChIKey is GFSQIGQAYBAUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O6/c1-5-33-20(29)13-34-19-9-6-14(10-18(19)28(31)32)12-25-27-21(30)16-11-15(24)7-8-17(16)26-22(27)23(2,3)4/h6-12H,5,13H2,1-4H3.
What are the key properties of ethyl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]acetate?
ethyl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]acetate has a molecular weight of 531.36 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]acetate is sourced from PubChem (CID 126299126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).