methyl 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate

C24H24BrN3O4 — CID 126324919

IUPACmethyl 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C24H24BrN3O4/c1-31-22(29)15-32-21-10-6-5-9-17(21)14-26-28-23(16-7-3-2-4-8-16)27-20-12-11-18(25)13-19(20)24(28)30/h5-6,9-14,16H,2-4,7-8,15H2,1H3
InChIKeyYBJZXCYGIIVWOX-UHFFFAOYSA-N
MW498.38 g/mol
LogP4.64
Rot. Bonds6

About methyl 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate

methyl 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate (PubChem CID 126324919) has the molecular formula C24H24BrN3O4 and a molecular weight of 498.38 g/mol. Its IUPAC name is methyl 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
PubChem CID126324919
Molecular FormulaC24H24BrN3O4
Molecular Weight498.38 g/mol
Exact Mass497.10
IUPAC Namemethyl 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C24H24BrN3O4/c1-31-22(29)15-32-21-10-6-5-9-17(21)14-26-28-23(16-7-3-2-4-8-16)27-20-12-11-18(25)13-19(20)24(28)30/h5-6,9-14,16H,2-4,7-8,15H2,1H3
InChIKeyYBJZXCYGIIVWOX-UHFFFAOYSA-N
XLogP4.64
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate with MolForge

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Related Compounds

methyl 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126319546
2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126336935
methyl 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate
CID 126308594
2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 126318835
methyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate
CID 126321813
2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(2-methylphenyl)acetamide
CID 126336645
2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126338835
ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126341594
2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126320241
2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetamide
CID 126323864
ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetate
CID 126329593
ethyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate
CID 126322017

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate (CID 126324919) is methyl 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate is COC(=O)COc1ccccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of methyl 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate?
The InChIKey is YBJZXCYGIIVWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O4/c1-31-22(29)15-32-21-10-6-5-9-17(21)14-26-28-23(16-7-3-2-4-8-16)27-20-12-11-18(25)13-19(20)24(28)30/h5-6,9-14,16H,2-4,7-8,15H2,1H3.
What are the key properties of methyl 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate?
methyl 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate has a molecular weight of 498.38 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126324919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).