methyl 2-[5-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate

C23H23Br2N3O5 — CID 126327605

IUPACmethyl 2-[5-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC(=O)OC)cc1Br
InChIInChI=1S/C23H23Br2N3O5/c1-4-6-21-27-18-8-7-15(24)10-16(18)23(30)28(21)26-12-14-9-19(32-5-2)20(11-17(14)25)33-13-22(29)31-3/h7-12H,4-6,13H2,1-3H3
InChIKeyHSDKOLWFHUIFMH-UHFFFAOYSA-N
MW581.26 g/mol
LogP4.71
Rot. Bonds9

About methyl 2-[5-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate

methyl 2-[5-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate (PubChem CID 126327605) has the molecular formula C23H23Br2N3O5 and a molecular weight of 581.26 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate
PubChem CID126327605
Molecular FormulaC23H23Br2N3O5
Molecular Weight581.26 g/mol
Exact Mass579.00
IUPAC Namemethyl 2-[5-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC(=O)OC)cc1Br
InChIInChI=1S/C23H23Br2N3O5/c1-4-6-21-27-18-8-7-15(24)10-16(18)23(30)28(21)26-12-14-9-19(32-5-2)20(11-17(14)25)33-13-22(29)31-3/h7-12H,4-6,13H2,1-3H3
InChIKeyHSDKOLWFHUIFMH-UHFFFAOYSA-N
XLogP4.71
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.26
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[5-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate with MolForge

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Related Compounds

methyl 2-[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate
CID 126286820
methyl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate
CID 126321176
2-[5-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126321671
methyl 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate
CID 126323919
methyl 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126338391
6-bromo-3-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126318328
methyl 2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate
CID 126343544
ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126320001
2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetamide
CID 126330198
propan-2-yl 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate
CID 126322279
methyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126329987
propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate
CID 126324821

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate?
The IUPAC name of methyl 2-[5-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate (CID 126327605) is methyl 2-[5-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[5-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[5-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC(=O)OC)cc1Br.
What is the InChIKey of methyl 2-[5-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate?
The InChIKey is HSDKOLWFHUIFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Br2N3O5/c1-4-6-21-27-18-8-7-15(24)10-16(18)23(30)28(21)26-12-14-9-19(32-5-2)20(11-17(14)25)33-13-22(29)31-3/h7-12H,4-6,13H2,1-3H3.
What are the key properties of methyl 2-[5-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate?
methyl 2-[5-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate has a molecular weight of 581.26 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 126327605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).