3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one

C31H27N3O4 — CID 126408537

IUPAC3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCc1ccc(C)cc1
InChIInChI=1S/C31H27N3O4/c1-21-13-15-22(16-14-21)20-38-29-27(36-2)17-23(18-28(29)37-3)19-32-34-30(24-9-5-4-6-10-24)33-26-12-8-7-11-25(26)31(34)35/h4-19H,20H2,1-3H3
InChIKeyJZKYAGIHOQMANW-UHFFFAOYSA-N
MW505.57 g/mol
LogP5.85
Rot. Bonds8

About 3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one

3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126408537) has the molecular formula C31H27N3O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is 3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126408537
Molecular FormulaC31H27N3O4
Molecular Weight505.57 g/mol
Exact Mass505.20
IUPAC Name3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCc1ccc(C)cc1
InChIInChI=1S/C31H27N3O4/c1-21-13-15-22(16-14-21)20-38-29-27(36-2)17-23(18-28(29)37-3)19-32-34-30(24-9-5-4-6-10-24)33-26-12-8-7-11-25(26)31(34)35/h4-19H,20H2,1-3H3
InChIKeyJZKYAGIHOQMANW-UHFFFAOYSA-N
XLogP5.85
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408770
3-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410985
3-[[2,3-dibromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409728
4-[[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126411375
2-[2,6-dimethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126410864
3-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409216
3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126300258
4-[[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126406790
3-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126408624
3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405313
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126409051
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408857

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126408537) is 3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one is COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCc1ccc(C)cc1.
What is the InChIKey of 3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is JZKYAGIHOQMANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4/c1-21-13-15-22(16-14-21)20-38-29-27(36-2)17-23(18-28(29)37-3)19-32-34-30(24-9-5-4-6-10-24)33-26-12-8-7-11-25(26)31(34)35/h4-19H,20H2,1-3H3.
What are the key properties of 3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 505.57 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126408537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).