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

C26H22ClN3O4 — CID 126411196

IUPACethyl (2S)-2-[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
SMILESCCOC(=O)[C@H](C)Oc1ccc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C26H22ClN3O4/c1-3-33-26(32)17(2)34-23-14-13-20(27)15-19(23)16-28-30-24(18-9-5-4-6-10-18)29-22-12-8-7-11-21(22)25(30)31/h4-17H,3H2,1-2H3/t17-/m0/s1
InChIKeyYWLDIWIRDHCNMB-KRWDZBQOSA-N
MW475.93 g/mol
LogP4.93
Rot. Bonds7

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

ethyl (2S)-2-[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate (PubChem CID 126411196) has the molecular formula C26H22ClN3O4 and a molecular weight of 475.93 g/mol. Its IUPAC name is ethyl (2S)-2-[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
PubChem CID126411196
Molecular FormulaC26H22ClN3O4
Molecular Weight475.93 g/mol
Exact Mass475.13
IUPAC Nameethyl (2S)-2-[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
SMILESCCOC(=O)[C@H](C)Oc1ccc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C26H22ClN3O4/c1-3-33-26(32)17(2)34-23-14-13-20(27)15-19(23)16-28-30-24(18-9-5-4-6-10-18)29-22-12-8-7-11-21(22)25(30)31/h4-17H,3H2,1-2H3/t17-/m0/s1
InChIKeyYWLDIWIRDHCNMB-KRWDZBQOSA-N
XLogP4.93
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[4-chloro-2-[(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 (2R)-2-[4-chloro-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126290113
ethyl (2S)-2-[4-chloro-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126290110
ethyl (2S)-2-[5-bromo-2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126406758
methyl (2S)-2-[2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126408432
[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate
CID 126412173
methyl (2R)-2-[4-chloro-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126288049
ethyl (2S)-2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126289405
(2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid
CID 126304083
(2S)-2-[1-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid
CID 126408699
ethyl (2R)-2-[2-bromo-4-chloro-6-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126297150
ethyl (2S)-2-[2-bromo-4-chloro-6-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126297148
ethyl (2R)-2-[5-bromo-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoate
CID 126294163

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The IUPAC name of ethyl (2S)-2-[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate (CID 126411196) is ethyl (2S)-2-[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate.
What is the SMILES notation for ethyl (2S)-2-[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The canonical SMILES for ethyl (2S)-2-[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate is CCOC(=O)[C@H](C)Oc1ccc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of ethyl (2S)-2-[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The InChIKey is YWLDIWIRDHCNMB-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H22ClN3O4/c1-3-33-26(32)17(2)34-23-14-13-20(27)15-19(23)16-28-30-24(18-9-5-4-6-10-18)29-22-12-8-7-11-21(22)25(30)31/h4-17H,3H2,1-2H3/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
ethyl (2S)-2-[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate has a molecular weight of 475.93 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126411196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).