6-chloro-2-(3,4-dimethoxyphenyl)-3-[(3,4-dimethylphenyl)methylideneamino]quinazolin-4-one

C25H22ClN3O3 — CID 73316585

IUPAC6-chloro-2-(3,4-dimethoxyphenyl)-3-[(3,4-dimethylphenyl)methylideneamino]quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccc(Cl)cc3c(=O)n2N=Cc2ccc(C)c(C)c2)cc1OC
InChIInChI=1S/C25H22ClN3O3/c1-15-5-6-17(11-16(15)2)14-27-29-24(18-7-10-22(31-3)23(12-18)32-4)28-21-9-8-19(26)13-20(21)25(29)30/h5-14H,1-4H3
InChIKeyZVVLVKBYJKASOL-UHFFFAOYSA-N
MW447.92 g/mol
LogP5.23
Rot. Bonds5

About 6-chloro-2-(3,4-dimethoxyphenyl)-3-[(3,4-dimethylphenyl)methylideneamino]quinazolin-4-one

6-chloro-2-(3,4-dimethoxyphenyl)-3-[(3,4-dimethylphenyl)methylideneamino]quinazolin-4-one (PubChem CID 73316585) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is 6-chloro-2-(3,4-dimethoxyphenyl)-3-[(3,4-dimethylphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-(3,4-dimethoxyphenyl)-3-[(3,4-dimethylphenyl)methylideneamino]quinazolin-4-one
PubChem CID73316585
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC Name6-chloro-2-(3,4-dimethoxyphenyl)-3-[(3,4-dimethylphenyl)methylideneamino]quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccc(Cl)cc3c(=O)n2N=Cc2ccc(C)c(C)c2)cc1OC
InChIInChI=1S/C25H22ClN3O3/c1-15-5-6-17(11-16(15)2)14-27-29-24(18-7-10-22(31-3)23(12-18)32-4)28-21-9-8-19(26)13-20(21)25(29)30/h5-14H,1-4H3
InChIKeyZVVLVKBYJKASOL-UHFFFAOYSA-N
XLogP5.23
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 6859761
[2-methoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 2,4-dichlorobenzoate
CID 126148178
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylphenyl)quinazolin-4-one
CID 137283573
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 135770164
3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126296329
7-chloro-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 54309252
3-[(4-methoxy-3-methylphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126287933
[4-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenyl] benzoate
CID 126143023
3-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126407955
3-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126299024
4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6866625
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 137058327

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3,4-dimethoxyphenyl)-3-[(3,4-dimethylphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-chloro-2-(3,4-dimethoxyphenyl)-3-[(3,4-dimethylphenyl)methylideneamino]quinazolin-4-one (CID 73316585) is 6-chloro-2-(3,4-dimethoxyphenyl)-3-[(3,4-dimethylphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-(3,4-dimethoxyphenyl)-3-[(3,4-dimethylphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-chloro-2-(3,4-dimethoxyphenyl)-3-[(3,4-dimethylphenyl)methylideneamino]quinazolin-4-one is COc1ccc(-c2nc3ccc(Cl)cc3c(=O)n2N=Cc2ccc(C)c(C)c2)cc1OC.
What is the InChIKey of 6-chloro-2-(3,4-dimethoxyphenyl)-3-[(3,4-dimethylphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is ZVVLVKBYJKASOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-15-5-6-17(11-16(15)2)14-27-29-24(18-7-10-22(31-3)23(12-18)32-4)28-21-9-8-19(26)13-20(21)25(29)30/h5-14H,1-4H3.
What are the key properties of 6-chloro-2-(3,4-dimethoxyphenyl)-3-[(3,4-dimethylphenyl)methylideneamino]quinazolin-4-one?
6-chloro-2-(3,4-dimethoxyphenyl)-3-[(3,4-dimethylphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 447.92 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3,4-dimethoxyphenyl)-3-[(3,4-dimethylphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 73316585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).