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

C26H23N3O4 — CID 126134859

IUPAC[2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2C=Nn2c(C(C)C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H23N3O4/c1-17(2)24-28-22-10-6-5-9-21(22)25(30)29(24)27-16-19-8-4-7-11-23(19)33-26(31)18-12-14-20(32-3)15-13-18/h4-17H,1-3H3
InChIKeyPMGUXUPEGMBJIM-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.63
Rot. Bonds6

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

[2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate (PubChem CID 126134859) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is [2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate
PubChem CID126134859
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name[2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2C=Nn2c(C(C)C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H23N3O4/c1-17(2)24-28-22-10-6-5-9-21(22)25(30)29(24)27-16-19-8-4-7-11-23(19)33-26(31)18-12-14-20(32-3)15-13-18/h4-17H,1-3H3
InChIKeyPMGUXUPEGMBJIM-UHFFFAOYSA-N
XLogP4.63
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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] benzoate
CID 126154336
[2-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-methoxybenzoate
CID 126137463
[2-[[2-(4-bromophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126131532
[2-methoxy-4-[(E)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate
CID 6908774
[4-bromo-2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126138855
[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
[2-methoxy-4-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 3-phenylprop-2-enoate
CID 3761081
[4-bromo-2-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate
CID 126136201
[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate
CID 126412173
[2,4-dibromo-6-[[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]iminomethyl]phenyl] benzoate
CID 126150158
[2-methoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-bromobenzoate
CID 126140783

Frequently Asked Questions

What is the IUPAC name of [2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate (CID 126134859) is [2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccccc2C=Nn2c(C(C)C)nc3ccccc3c2=O)cc1.
What is the InChIKey of [2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate?
The InChIKey is PMGUXUPEGMBJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-17(2)24-28-22-10-6-5-9-21(22)25(30)29(24)27-16-19-8-4-7-11-23(19)33-26(31)18-12-14-20(32-3)15-13-18/h4-17H,1-3H3.
What are the key properties of [2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate?
[2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate has a molecular weight of 441.49 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 126134859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).