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

C23H24BrN3O5 — CID 126290637

IUPACethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC
InChIInChI=1S/C23H24BrN3O5/c1-5-30-21-11-16(7-10-20(21)32-14(3)23(29)31-6-2)13-25-27-15(4)26-19-9-8-17(24)12-18(19)22(27)28/h7-14H,5-6H2,1-4H3/t14-/m1/s1
InChIKeyRKGBOKIWKCDZIA-CQSZACIVSA-N
MW502.37 g/mol
LogP4.08
Rot. Bonds8

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

ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate (PubChem CID 126290637) has the molecular formula C23H24BrN3O5 and a molecular weight of 502.37 g/mol. Its IUPAC name is ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate
PubChem CID126290637
Molecular FormulaC23H24BrN3O5
Molecular Weight502.37 g/mol
Exact Mass501.09
IUPAC Nameethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC
InChIInChI=1S/C23H24BrN3O5/c1-5-30-21-11-16(7-10-20(21)32-14(3)23(29)31-6-2)13-25-27-15(4)26-19-9-8-17(24)12-18(19)22(27)28/h7-14H,5-6H2,1-4H3/t14-/m1/s1
InChIKeyRKGBOKIWKCDZIA-CQSZACIVSA-N
XLogP4.08
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.37
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoate
CID 126286229
ethyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate
CID 126300604
(2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoic acid
CID 126340853
ethyl (2S)-2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate
CID 126290864
methyl (2S)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoate
CID 126328344
methyl (2R)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoate
CID 126328346
6-bromo-3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126299550
ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate
CID 126289400
ethyl (2S)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126291934
methyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate
CID 126314781
ethyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate
CID 126314069
ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126319744

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate?
The IUPAC name of ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate (CID 126290637) is ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate.
What is the SMILES notation for ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate?
The canonical SMILES for ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC.
What is the InChIKey of ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate?
The InChIKey is RKGBOKIWKCDZIA-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24BrN3O5/c1-5-30-21-11-16(7-10-20(21)32-14(3)23(29)31-6-2)13-25-27-15(4)26-19-9-8-17(24)12-18(19)22(27)28/h7-14H,5-6H2,1-4H3/t14-/m1/s1.
What are the key properties of ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate?
ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate has a molecular weight of 502.37 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate is sourced from PubChem (CID 126290637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).