ethyl (2S)-2-[5-bromo-2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate

C28H26BrN3O5 — CID 126406758

IUPACethyl (2S)-2-[5-bromo-2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
SMILESCCOC(=O)[C@H](C)Oc1cc(Br)c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC
InChIInChI=1S/C28H26BrN3O5/c1-4-35-24-15-20(22(29)16-25(24)37-18(3)28(34)36-5-2)17-30-32-26(19-11-7-6-8-12-19)31-23-14-10-9-13-21(23)27(32)33/h6-18H,4-5H2,1-3H3/t18-/m0/s1
InChIKeyGURDXHJYZZQCSF-SFHVURJKSA-N
MW564.44 g/mol
LogP5.44
Rot. Bonds9

About ethyl (2S)-2-[5-bromo-2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate

ethyl (2S)-2-[5-bromo-2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate (PubChem CID 126406758) has the molecular formula C28H26BrN3O5 and a molecular weight of 564.44 g/mol. Its IUPAC name is ethyl (2S)-2-[5-bromo-2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[5-bromo-2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
PubChem CID126406758
Molecular FormulaC28H26BrN3O5
Molecular Weight564.44 g/mol
Exact Mass563.11
IUPAC Nameethyl (2S)-2-[5-bromo-2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
SMILESCCOC(=O)[C@H](C)Oc1cc(Br)c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC
InChIInChI=1S/C28H26BrN3O5/c1-4-35-24-15-20(22(29)16-25(24)37-18(3)28(34)36-5-2)17-30-32-26(19-11-7-6-8-12-19)31-23-14-10-9-13-21(23)27(32)33/h6-18H,4-5H2,1-3H3/t18-/m0/s1
InChIKeyGURDXHJYZZQCSF-SFHVURJKSA-N
XLogP5.44
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.44
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[5-bromo-2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126411196
(2R)-2-[5-bromo-2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126295327
(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]propanoic acid
CID 126314475
ethyl (2S)-2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate
CID 126365963
3-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126307780
ethyl (2R)-2-[3-bromo-2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126304854
ethyl (2R)-2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoate
CID 126294163
2-[5-bromo-2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126407567
methyl (2S)-2-[2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126408432
methyl 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126313466
ethyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoate
CID 126295203
ethyl (2R)-2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126412990

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[5-bromo-2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The IUPAC name of ethyl (2S)-2-[5-bromo-2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate (CID 126406758) is ethyl (2S)-2-[5-bromo-2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate.
What is the SMILES notation for ethyl (2S)-2-[5-bromo-2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The canonical SMILES for ethyl (2S)-2-[5-bromo-2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate is CCOC(=O)[C@H](C)Oc1cc(Br)c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC.
What is the InChIKey of ethyl (2S)-2-[5-bromo-2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The InChIKey is GURDXHJYZZQCSF-SFHVURJKSA-N. The full InChI is InChI=1S/C28H26BrN3O5/c1-4-35-24-15-20(22(29)16-25(24)37-18(3)28(34)36-5-2)17-30-32-26(19-11-7-6-8-12-19)31-23-14-10-9-13-21(23)27(32)33/h6-18H,4-5H2,1-3H3/t18-/m0/s1.
What are the key properties of ethyl (2S)-2-[5-bromo-2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
ethyl (2S)-2-[5-bromo-2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate has a molecular weight of 564.44 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[5-bromo-2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126406758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).