methyl (2R)-2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate

C23H23Br2N3O4 — CID 126325771

IUPACmethyl (2R)-2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O[C@H](C)C(=O)OC
InChIInChI=1S/C23H23Br2N3O4/c1-4-5-6-21-27-19-9-7-17(25)12-18(19)22(29)28(21)26-13-15-11-16(24)8-10-20(15)32-14(2)23(30)31-3/h7-14H,4-6H2,1-3H3/t14-/m1/s1
InChIKeyJJTJXNHAIOYNIM-CQSZACIVSA-N
MW565.26 g/mol
LogP5.09
Rot. Bonds8

About methyl (2R)-2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate

methyl (2R)-2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate (PubChem CID 126325771) has the molecular formula C23H23Br2N3O4 and a molecular weight of 565.26 g/mol. Its IUPAC name is methyl (2R)-2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
PubChem CID126325771
Molecular FormulaC23H23Br2N3O4
Molecular Weight565.26 g/mol
Exact Mass563.01
IUPAC Namemethyl (2R)-2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O[C@H](C)C(=O)OC
InChIInChI=1S/C23H23Br2N3O4/c1-4-5-6-21-27-19-9-7-17(25)12-18(19)22(29)28(21)26-13-15-11-16(24)8-10-20(15)32-14(2)23(30)31-3/h7-14H,4-6H2,1-3H3/t14-/m1/s1
InChIKeyJJTJXNHAIOYNIM-CQSZACIVSA-N
XLogP5.09
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.26
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
CID 126317108
methyl (2S)-2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate
CID 126316292
methyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate
CID 126287094
(2R)-2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126326248
6-bromo-3-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126321038
(2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126323396
(2S)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126328915
methyl (2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate
CID 126316306
methyl (2S)-2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate
CID 126330454
ethyl (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate
CID 126315309
methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate
CID 126329407
(2S)-2-[2,3-dibromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
CID 126318542

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The IUPAC name of methyl (2R)-2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate (CID 126325771) is methyl (2R)-2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate.
What is the SMILES notation for methyl (2R)-2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The canonical SMILES for methyl (2R)-2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O[C@H](C)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The InChIKey is JJTJXNHAIOYNIM-CQSZACIVSA-N. The full InChI is InChI=1S/C23H23Br2N3O4/c1-4-5-6-21-27-19-9-7-17(25)12-18(19)22(29)28(21)26-13-15-11-16(24)8-10-20(15)32-14(2)23(30)31-3/h7-14H,4-6H2,1-3H3/t14-/m1/s1.
What are the key properties of methyl (2R)-2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
methyl (2R)-2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate has a molecular weight of 565.26 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126325771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).