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

C22H21Br2N3O5 — CID 126286820

IUPACmethyl 2-[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)OC
InChIInChI=1S/C22H21Br2N3O5/c1-4-20-26-17-7-6-14(23)9-15(17)22(29)27(20)25-11-13-8-18(31-5-2)19(10-16(13)24)32-12-21(28)30-3/h6-11H,4-5,12H2,1-3H3
InChIKeyKOSMPQOZWCPKMD-UHFFFAOYSA-N
MW567.23 g/mol
LogP4.32
Rot. Bonds8

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

methyl 2-[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate (PubChem CID 126286820) has the molecular formula C22H21Br2N3O5 and a molecular weight of 567.23 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate
PubChem CID126286820
Molecular FormulaC22H21Br2N3O5
Molecular Weight567.23 g/mol
Exact Mass564.98
IUPAC Namemethyl 2-[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)OC
InChIInChI=1S/C22H21Br2N3O5/c1-4-20-26-17-7-6-14(23)9-15(17)22(29)27(20)25-11-13-8-18(31-5-2)19(10-16(13)24)32-12-21(28)30-3/h6-11H,4-5,12H2,1-3H3
InChIKeyKOSMPQOZWCPKMD-UHFFFAOYSA-N
XLogP4.32
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.23
LogP ≤ 54.32
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-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate with MolForge

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Related Compounds

methyl 2-[5-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate
CID 126327605
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-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126312616
methyl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate
CID 126321176
2-[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126283149
propan-2-yl 2-[4-bromo-2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126292969
propan-2-yl 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate
CID 126322279
2-[5-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126321671
6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126283742
3-[[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126299137
2-[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-phenylacetamide
CID 126300460
methyl 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126338391

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate?
The IUPAC name of methyl 2-[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate (CID 126286820) is methyl 2-[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate is CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)OC.
What is the InChIKey of methyl 2-[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate?
The InChIKey is KOSMPQOZWCPKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Br2N3O5/c1-4-20-26-17-7-6-14(23)9-15(17)22(29)27(20)25-11-13-8-18(31-5-2)19(10-16(13)24)32-12-21(28)30-3/h6-11H,4-5,12H2,1-3H3.
What are the key properties of methyl 2-[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate?
methyl 2-[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate has a molecular weight of 567.23 g/mol, XLogP of 4.32, 8 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-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 126286820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).