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

C25H21N3O4 — CID 126408432

IUPACmethyl (2S)-2-[2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1ccccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C25H21N3O4/c1-17(25(30)31-2)32-22-15-9-6-12-19(22)16-26-28-23(18-10-4-3-5-11-18)27-21-14-8-7-13-20(21)24(28)29/h3-17H,1-2H3/t17-/m0/s1
InChIKeyNXYMGMMRKVVDSC-KRWDZBQOSA-N
MW427.46 g/mol
LogP3.89
Rot. Bonds6

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

methyl (2S)-2-[2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate (PubChem CID 126408432) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is methyl (2S)-2-[2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
PubChem CID126408432
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Namemethyl (2S)-2-[2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1ccccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C25H21N3O4/c1-17(25(30)31-2)32-22-15-9-6-12-19(22)16-26-28-23(18-10-4-3-5-11-18)27-21-14-8-7-13-20(21)24(28)29/h3-17H,1-2H3/t17-/m0/s1
InChIKeyNXYMGMMRKVVDSC-KRWDZBQOSA-N
XLogP3.89
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126409391
ethyl (2S)-2-[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126411196
methyl (2S)-2-[2-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126411426
methyl (2R)-2-[5-(dimethylamino)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126313306
3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405167
ethyl (2S)-2-[5-bromo-2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126406758
(2S)-2-[1-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid
CID 126408699
2-[2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 126411132
methyl (2S)-2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126410787
methyl (2R)-2-[4-chloro-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126288049
(2S)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126302739
methyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126303242

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The IUPAC name of methyl (2S)-2-[2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate (CID 126408432) is methyl (2S)-2-[2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate is COC(=O)[C@H](C)Oc1ccccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of methyl (2S)-2-[2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The InChIKey is NXYMGMMRKVVDSC-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-17(25(30)31-2)32-22-15-9-6-12-19(22)16-26-28-23(18-10-4-3-5-11-18)27-21-14-8-7-13-20(21)24(28)29/h3-17H,1-2H3/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
methyl (2S)-2-[2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate has a molecular weight of 427.46 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126408432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).