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

C20H16BrI2N3O4 — CID 126308081

IUPACethyl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate
SMILESCCOC(=O)COc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I
InChIInChI=1S/C20H16BrI2N3O4/c1-3-29-18(27)10-30-19-15(22)6-12(7-16(19)23)9-24-26-11(2)25-17-5-4-13(21)8-14(17)20(26)28/h4-9H,3,10H2,1-2H3
InChIKeyCAQNHLORSKMUFL-UHFFFAOYSA-N
MW696.08 g/mol
LogP4.50
Rot. Bonds6

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

ethyl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate (PubChem CID 126308081) has the molecular formula C20H16BrI2N3O4 and a molecular weight of 696.08 g/mol. Its IUPAC name is ethyl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate
PubChem CID126308081
Molecular FormulaC20H16BrI2N3O4
Molecular Weight696.08 g/mol
Exact Mass694.84
IUPAC Nameethyl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate
SMILESCCOC(=O)COc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I
InChIInChI=1S/C20H16BrI2N3O4/c1-3-29-18(27)10-30-19-15(22)6-12(7-16(19)23)9-24-26-11(2)25-17-5-4-13(21)8-14(17)20(26)28/h4-9H,3,10H2,1-2H3
InChIKeyCAQNHLORSKMUFL-UHFFFAOYSA-N
XLogP4.50
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.08
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate
CID 126302166
ethyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate
CID 126322017
ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate
CID 126289400
6-bromo-3-[[3,5-diiodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126313252
ethyl 2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 126310345
6-bromo-3-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 137125747
ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoate
CID 126286229
2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide
CID 126301870
2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetamide
CID 126287456
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126312686
ethyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate
CID 126314069
ethyl 2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]acetate
CID 126296023

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate (CID 126308081) is ethyl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate is CCOC(=O)COc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I.
What is the InChIKey of ethyl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate?
The InChIKey is CAQNHLORSKMUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrI2N3O4/c1-3-29-18(27)10-30-19-15(22)6-12(7-16(19)23)9-24-26-11(2)25-17-5-4-13(21)8-14(17)20(26)28/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate?
ethyl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate has a molecular weight of 696.08 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate is sourced from PubChem (CID 126308081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).