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

C24H18FN3O4 — CID 5134340

IUPAC[2-methoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-fluorobenzoate
SMILESCOc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C24H18FN3O4/c1-15-27-20-6-4-3-5-19(20)23(29)28(15)26-14-16-7-12-21(22(13-16)31-2)32-24(30)17-8-10-18(25)11-9-17/h3-14H,1-2H3
InChIKeyZJDWHHJFKDMGKM-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.95
Rot. Bonds5

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

[2-methoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-fluorobenzoate (PubChem CID 5134340) has the molecular formula C24H18FN3O4 and a molecular weight of 431.42 g/mol. Its IUPAC name is [2-methoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-fluorobenzoate
PubChem CID5134340
Molecular FormulaC24H18FN3O4
Molecular Weight431.42 g/mol
Exact Mass431.13
IUPAC Name[2-methoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-fluorobenzoate
SMILESCOc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C24H18FN3O4/c1-15-27-20-6-4-3-5-19(20)23(29)28(15)26-14-16-7-12-21(22(13-16)31-2)32-24(30)17-8-10-18(25)11-9-17/h3-14H,1-2H3
InChIKeyZJDWHHJFKDMGKM-UHFFFAOYSA-N
XLogP3.95
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.95
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-methoxy-4-[(E)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate
CID 6908774
[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
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 3298098
[4-[(Z)-benzimidazol-1-yliminomethyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 9023689
3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 5209778
[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] furan-2-carboxylate
CID 126152743
[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] benzoate
CID 126138028
[2-methoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate
CID 1281060
[2-ethoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126151713
[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126146217
[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-chlorobenzoate
CID 126152218

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-fluorobenzoate?
The IUPAC name of [2-methoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-fluorobenzoate (CID 5134340) is [2-methoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-fluorobenzoate.
What is the SMILES notation for [2-methoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-fluorobenzoate?
The canonical SMILES for [2-methoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-fluorobenzoate is COc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-methoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-fluorobenzoate?
The InChIKey is ZJDWHHJFKDMGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O4/c1-15-27-20-6-4-3-5-19(20)23(29)28(15)26-14-16-7-12-21(22(13-16)31-2)32-24(30)17-8-10-18(25)11-9-17/h3-14H,1-2H3.
What are the key properties of [2-methoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-fluorobenzoate?
[2-methoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-fluorobenzoate has a molecular weight of 431.42 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-fluorobenzoate is sourced from PubChem (CID 5134340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).