2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide

C31H26N4O4 — CID 126407871

IUPAC2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
SMILESCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C31H26N4O4/c1-21-10-6-8-14-25(21)33-29(36)20-39-27-17-16-22(18-28(27)38-2)19-32-35-30(23-11-4-3-5-12-23)34-26-15-9-7-13-24(26)31(35)37/h3-19H,20H2,1-2H3,(H,33,36)
InChIKeyLMLMIZRRJSKQOL-UHFFFAOYSA-N
MW518.57 g/mol
LogP5.28
Rot. Bonds8

About 2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide

2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126407871) has the molecular formula C31H26N4O4 and a molecular weight of 518.57 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
PubChem CID126407871
Molecular FormulaC31H26N4O4
Molecular Weight518.57 g/mol
Exact Mass518.20
IUPAC Name2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
SMILESCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C31H26N4O4/c1-21-10-6-8-14-25(21)33-29(36)20-39-27-17-16-22(18-28(27)38-2)19-32-35-30(23-11-4-3-5-12-23)34-26-15-9-7-13-24(26)31(35)37/h3-19H,20H2,1-2H3,(H,33,36)
InChIKeyLMLMIZRRJSKQOL-UHFFFAOYSA-N
XLogP5.28
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126408467
2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126406772
2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126287353
2-[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide
CID 126409064
2-[2,6-dimethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126410864
2-[2-chloro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126409511
2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126289158
2-[2,6-dimethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126313737
N-(2-methylphenyl)-2-[4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126300662
2-[2-chloro-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126292550
N-(2-methylphenyl)-2-[3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126300455
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 135770164

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 126407871) is 2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide is COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is LMLMIZRRJSKQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O4/c1-21-10-6-8-14-25(21)33-29(36)20-39-27-17-16-22(18-28(27)38-2)19-32-35-30(23-11-4-3-5-12-23)34-26-15-9-7-13-24(26)31(35)37/h3-19H,20H2,1-2H3,(H,33,36).
What are the key properties of 2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide?
2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 518.57 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126407871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).