ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetate

C22H21Br2N3O4 — CID 126320001

IUPACethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetate
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OCC)c(Br)c1
InChIInChI=1S/C22H21Br2N3O4/c1-3-5-20-26-18-8-7-15(23)11-16(18)22(29)27(20)25-12-14-6-9-19(17(24)10-14)31-13-21(28)30-4-2/h6-12H,3-5,13H2,1-2H3
InChIKeyJEKBMSFCSZITBM-UHFFFAOYSA-N
MW551.24 g/mol
LogP4.70
Rot. Bonds8

About ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetate

ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetate (PubChem CID 126320001) has the molecular formula C22H21Br2N3O4 and a molecular weight of 551.24 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetate
PubChem CID126320001
Molecular FormulaC22H21Br2N3O4
Molecular Weight551.24 g/mol
Exact Mass548.99
IUPAC Nameethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetate
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OCC)c(Br)c1
InChIInChI=1S/C22H21Br2N3O4/c1-3-5-20-26-18-8-7-15(23)11-16(18)22(29)27(20)25-12-14-6-9-19(17(24)10-14)31-13-21(28)30-4-2/h6-12H,3-5,13H2,1-2H3
InChIKeyJEKBMSFCSZITBM-UHFFFAOYSA-N
XLogP4.70
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.24
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetate with MolForge

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Related Compounds

methyl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate
CID 126321176
2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetamide
CID 126330198
2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126327502
2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetic acid
CID 126285423
ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate
CID 126328931
propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate
CID 126324821
2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 126325677
2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetamide
CID 126312245
ethyl (2S)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126291934
methyl 2-[5-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate
CID 126327605
(2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoic acid
CID 126340853
6-bromo-3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126338375

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetate (CID 126320001) is ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetate is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OCC)c(Br)c1.
What is the InChIKey of ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetate?
The InChIKey is JEKBMSFCSZITBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Br2N3O4/c1-3-5-20-26-18-8-7-15(23)11-16(18)22(29)27(20)25-12-14-6-9-19(17(24)10-14)31-13-21(28)30-4-2/h6-12H,3-5,13H2,1-2H3.
What are the key properties of ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetate?
ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetate has a molecular weight of 551.24 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126320001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).