3-[(E)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one

C24H20N4O5 — CID 126218778

IUPAC3-[(E)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
SMILESCOc1cc(/C=N/n2c(C)nc3ccccc3c2=O)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C24H20N4O5/c1-16-26-20-11-7-6-10-19(20)24(29)27(16)25-14-18-12-22(32-2)23(13-21(18)28(30)31)33-15-17-8-4-3-5-9-17/h3-14H,15H2,1-2H3/b25-14+
InChIKeyQSKBQKAIGPVLJA-AFUMVMLFSA-N
MW444.45 g/mol
LogP4.08
Rot. Bonds7

About 3-[(E)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one

3-[(E)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126218778) has the molecular formula C24H20N4O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is 3-[(E)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
PubChem CID126218778
Molecular FormulaC24H20N4O5
Molecular Weight444.45 g/mol
Exact Mass444.14
IUPAC Name3-[(E)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
SMILESCOc1cc(/C=N/n2c(C)nc3ccccc3c2=O)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C24H20N4O5/c1-16-26-20-11-7-6-10-19(20)24(29)27(16)25-14-18-12-22(32-2)23(13-21(18)28(30)31)33-15-17-8-4-3-5-9-17/h3-14H,15H2,1-2H3/b25-14+
InChIKeyQSKBQKAIGPVLJA-AFUMVMLFSA-N
XLogP4.08
TPSA108.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 5209778
6-bromo-3-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126282568
2-methyl-3-[(2-nitrophenyl)methylideneamino]quinazolin-4-one
CID 880262
4-methyl-2-[(Z)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenolate
CID 6956958
6-bromo-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126292358
6-bromo-3-[[3-methoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126299078
6-bromo-3-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126298851
6-bromo-3-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126289391
6-bromo-2-methyl-3-[[3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126307319
3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6867165
2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylideneamino]guanidine
CID 168591750
3-[(5-bromo-3-nitro-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126411885

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 3-[(E)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one (CID 126218778) is 3-[(E)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[(E)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[(E)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one is COc1cc(/C=N/n2c(C)nc3ccccc3c2=O)c([N+](=O)[O-])cc1OCc1ccccc1.
What is the InChIKey of 3-[(E)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is QSKBQKAIGPVLJA-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H20N4O5/c1-16-26-20-11-7-6-10-19(20)24(29)27(16)25-14-18-12-22(32-2)23(13-21(18)28(30)31)33-15-17-8-4-3-5-9-17/h3-14H,15H2,1-2H3/b25-14+.
What are the key properties of 3-[(E)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
3-[(E)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 444.45 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126218778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).