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

C24H23Br2N3O4 — CID 126319546

IUPACmethyl 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(Br)cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C24H23Br2N3O4/c1-32-22(30)14-33-21-10-8-17(25)11-16(21)13-27-29-23(15-5-3-2-4-6-15)28-20-9-7-18(26)12-19(20)24(29)31/h7-13,15H,2-6,14H2,1H3
InChIKeyPTPILZNKDFJXSM-UHFFFAOYSA-N
MW577.27 g/mol
LogP5.40
Rot. Bonds6

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

methyl 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate (PubChem CID 126319546) has the molecular formula C24H23Br2N3O4 and a molecular weight of 577.27 g/mol. Its IUPAC name is methyl 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
PubChem CID126319546
Molecular FormulaC24H23Br2N3O4
Molecular Weight577.27 g/mol
Exact Mass575.01
IUPAC Namemethyl 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(Br)cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C24H23Br2N3O4/c1-32-22(30)14-33-21-10-8-17(25)11-16(21)13-27-29-23(15-5-3-2-4-6-15)28-20-9-7-18(26)12-19(20)24(29)31/h7-13,15H,2-6,14H2,1H3
InChIKeyPTPILZNKDFJXSM-UHFFFAOYSA-N
XLogP5.40
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.27
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126324919
methyl 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate
CID 126308594
2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126320241
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
ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126341594
(2R)-2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126319003
ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetate
CID 126329593
2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetamide
CID 126323864
(2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126302814
(2R)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126302815
propan-2-yl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126325646

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate (CID 126319546) is methyl 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate is COC(=O)COc1ccc(Br)cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of methyl 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate?
The InChIKey is PTPILZNKDFJXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Br2N3O4/c1-32-22(30)14-33-21-10-8-17(25)11-16(21)13-27-29-23(15-5-3-2-4-6-15)28-20-9-7-18(26)12-19(20)24(29)31/h7-13,15H,2-6,14H2,1H3.
What are the key properties of methyl 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate?
methyl 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate has a molecular weight of 577.27 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126319546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).