2-(1-benzofuran-2-yl)-3-[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C31H23N3O3 — CID 126313831

IUPAC2-(1-benzofuran-2-yl)-3-[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCc1ccc(COc2cccc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)c2)cc1
InChIInChI=1S/C31H23N3O3/c1-21-13-15-22(16-14-21)20-36-25-9-6-7-23(17-25)19-32-34-30(29-18-24-8-2-5-12-28(24)37-29)33-27-11-4-3-10-26(27)31(34)35/h2-19H,20H2,1H3
InChIKeyUNEMCOBTCYHJHT-UHFFFAOYSA-N
MW485.54 g/mol
LogP6.58
Rot. Bonds6

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

2-(1-benzofuran-2-yl)-3-[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126313831) has the molecular formula C31H23N3O3 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-3-[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
PubChem CID126313831
Molecular FormulaC31H23N3O3
Molecular Weight485.54 g/mol
Exact Mass485.17
IUPAC Name2-(1-benzofuran-2-yl)-3-[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCc1ccc(COc2cccc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)c2)cc1
InChIInChI=1S/C31H23N3O3/c1-21-13-15-22(16-14-21)20-36-25-9-6-7-23(17-25)19-32-34-30(29-18-24-8-2-5-12-28(24)37-29)33-27-11-4-3-10-26(27)31(34)35/h2-19H,20H2,1H3
InChIKeyUNEMCOBTCYHJHT-UHFFFAOYSA-N
XLogP6.58
TPSA69.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 56.58
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-(1-benzofuran-2-yl)-3-[[3-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126308764
3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one
CID 126303593
2-(5-chloro-1-benzofuran-2-yl)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126289842
2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126309413
2-(1-benzofuran-2-yl)-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126284782
2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126296537
2-(5-chloro-1-benzofuran-2-yl)-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126294151
2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126298895
2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298602
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126295068
4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzoic acid
CID 126294424
2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126307025

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126313831) is 2-(1-benzofuran-2-yl)-3-[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is Cc1ccc(COc2cccc(C=Nn3c(-c4cc5ccccc5o4)nc4ccccc4c3=O)c2)cc1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is UNEMCOBTCYHJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O3/c1-21-13-15-22(16-14-21)20-36-25-9-6-7-23(17-25)19-32-34-30(29-18-24-8-2-5-12-28(24)37-29)33-27-11-4-3-10-26(27)31(34)35/h2-19H,20H2,1H3.
What are the key properties of 2-(1-benzofuran-2-yl)-3-[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
2-(1-benzofuran-2-yl)-3-[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 485.54 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-3-[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126313831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).