3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

C26H22N4O4 — CID 137036296

IUPAC3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
SMILESCOc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N(C)C)cc3O)cc12
InChIInChI=1S/C26H22N4O4/c1-29(2)17-12-11-16(21(31)13-17)15-27-30-25(28-20-8-5-4-7-18(20)26(30)32)24-14-19-22(33-3)9-6-10-23(19)34-24/h4-15,31H,1-3H3
InChIKeyDJPPVKNKNVONNL-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.47
Rot. Bonds5

About 3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 137036296) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
PubChem CID137036296
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
SMILESCOc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N(C)C)cc3O)cc12
InChIInChI=1S/C26H22N4O4/c1-29(2)17-12-11-16(21(31)13-17)15-27-30-25(28-20-8-5-4-7-18(20)26(30)32)24-14-19-22(33-3)9-6-10-23(19)34-24/h4-15,31H,1-3H3
InChIKeyDJPPVKNKNVONNL-UHFFFAOYSA-N
XLogP4.47
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126300015
methyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126303242
3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 137068181
3-[[2-[(2-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126305548
2-[[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile
CID 126283215
3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 137125743
(2S)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126302739
2-(4-methoxy-1-benzofuran-2-yl)-3-[(2,4,6-trimethylphenyl)methylideneamino]quinazolin-4-one
CID 126290890
2-(1-benzofuran-2-yl)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 137089940
3-[(3,4-dichlorophenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126290274
3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 137125738
3-[(4-bromo-5-iodofuran-2-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126300887

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
The IUPAC name of 3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 137036296) is 3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.
What is the SMILES notation for 3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
The canonical SMILES for 3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N(C)C)cc3O)cc12.
What is the InChIKey of 3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
The InChIKey is DJPPVKNKNVONNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4/c1-29(2)17-12-11-16(21(31)13-17)15-27-30-25(28-20-8-5-4-7-18(20)26(30)32)24-14-19-22(33-3)9-6-10-23(19)34-24/h4-15,31H,1-3H3.
What are the key properties of 3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 454.49 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 137036296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).