[2-methoxy-4-[(E)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate

C25H21N3O5 — CID 6908774

IUPAC[2-methoxy-4-[(E)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=N/n3c(C)nc4ccccc4c3=O)cc2OC)cc1
InChIInChI=1S/C25H21N3O5/c1-16-27-21-7-5-4-6-20(21)24(29)28(16)26-15-17-8-13-22(23(14-17)32-3)33-25(30)18-9-11-19(31-2)12-10-18/h4-15H,1-3H3/b26-15+
InChIKeyCKDOZTOVJYTVPY-CVKSISIWSA-N
MW443.46 g/mol
LogP3.82
Rot. Bonds6

About [2-methoxy-4-[(E)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate

[2-methoxy-4-[(E)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate (PubChem CID 6908774) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate
PubChem CID6908774
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name[2-methoxy-4-[(E)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=N/n3c(C)nc4ccccc4c3=O)cc2OC)cc1
InChIInChI=1S/C25H21N3O5/c1-16-27-21-7-5-4-6-20(21)24(29)28(16)26-15-17-8-13-22(23(14-17)32-3)33-25(30)18-9-11-19(31-2)12-10-18/h4-15H,1-3H3/b26-15+
InChIKeyCKDOZTOVJYTVPY-CVKSISIWSA-N
XLogP3.82
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-fluorobenzoate
CID 5134340
[2-methoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-bromobenzoate
CID 126140783
[2-ethoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126137147
[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate
CID 126152218
[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126146217
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 3298098
3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 5209778
[4-[(Z)-benzimidazol-1-yliminomethyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 9023683
[2-methoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate
CID 126148178
3-[(3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 2593639
3-[(3,5-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 2643412
[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
CID 126143819

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [2-methoxy-4-[(E)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate (CID 6908774) is [2-methoxy-4-[(E)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C=N/n3c(C)nc4ccccc4c3=O)cc2OC)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate?
The InChIKey is CKDOZTOVJYTVPY-CVKSISIWSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-16-27-21-7-5-4-6-20(21)24(29)28(16)26-15-17-8-13-22(23(14-17)32-3)33-25(30)18-9-11-19(31-2)12-10-18/h4-15H,1-3H3/b26-15+.
What are the key properties of [2-methoxy-4-[(E)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate?
[2-methoxy-4-[(E)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate has a molecular weight of 443.46 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 6908774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).