[2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] benzoate

C25H21N3O3 — CID 126154336

IUPAC[2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] benzoate
SMILESCC(C)c1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C25H21N3O3/c1-17(2)23-27-21-14-8-7-13-20(21)24(29)28(23)26-16-19-12-6-9-15-22(19)31-25(30)18-10-4-3-5-11-18/h3-17H,1-2H3
InChIKeyOIGRXORFAPOZCM-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.62
Rot. Bonds5

About [2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] benzoate

[2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] benzoate (PubChem CID 126154336) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is [2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] benzoate
PubChem CID126154336
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name[2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] benzoate
SMILESCC(C)c1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C25H21N3O3/c1-17(2)23-27-21-14-8-7-13-20(21)24(29)28(23)26-16-19-12-6-9-15-22(19)31-25(30)18-10-4-3-5-11-18/h3-17H,1-2H3
InChIKeyOIGRXORFAPOZCM-UHFFFAOYSA-N
XLogP4.62
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate
CID 126134859
[2-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-methoxybenzoate
CID 126137463
[4-bromo-2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126138855
[2-[[2-(4-bromophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126131532
[2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-nitrobenzoate
CID 126130782
[4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126151305
[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate
CID 126412173
3-[[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one
CID 126299791
[2-methoxy-4-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 3-phenylprop-2-enoate
CID 3761081
methyl (2S)-2-[2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126408432
[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126307849
3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 136621912

Frequently Asked Questions

What is the IUPAC name of [2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] benzoate?
The IUPAC name of [2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] benzoate (CID 126154336) is [2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] benzoate.
What is the SMILES notation for [2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] benzoate?
The canonical SMILES for [2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] benzoate is CC(C)c1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] benzoate?
The InChIKey is OIGRXORFAPOZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-17(2)23-27-21-14-8-7-13-20(21)24(29)28(23)26-16-19-12-6-9-15-22(19)31-25(30)18-10-4-3-5-11-18/h3-17H,1-2H3.
What are the key properties of [2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] benzoate?
[2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] benzoate has a molecular weight of 411.46 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] benzoate is sourced from PubChem (CID 126154336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).