3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one

C28H18ClFN4O4 — CID 126409969

IUPAC3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccccc1F
InChIInChI=1S/C28H18ClFN4O4/c29-21-14-20(26(25(15-21)34(36)37)38-17-19-10-4-6-12-23(19)30)16-31-33-27(18-8-2-1-3-9-18)32-24-13-7-5-11-22(24)28(33)35/h1-16H,17H2
InChIKeyOHGMDTVLRUYLNJ-UHFFFAOYSA-N
MW528.93 g/mol
LogP6.23
Rot. Bonds7

About 3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one

3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126409969) has the molecular formula C28H18ClFN4O4 and a molecular weight of 528.93 g/mol. Its IUPAC name is 3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126409969
Molecular FormulaC28H18ClFN4O4
Molecular Weight528.93 g/mol
Exact Mass528.10
IUPAC Name3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccccc1F
InChIInChI=1S/C28H18ClFN4O4/c29-21-14-20(26(25(15-21)34(36)37)38-17-19-10-4-6-12-23(19)30)16-31-33-27(18-8-2-1-3-9-18)32-24-13-7-5-11-22(24)28(33)35/h1-16H,17H2
InChIKeyOHGMDTVLRUYLNJ-UHFFFAOYSA-N
XLogP6.23
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.93
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409787
3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126297411
3-[[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126412889
3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126282635
3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406178
3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408034
6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126285070
3-[(5-bromo-3-nitro-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126411885
2-[[4-bromo-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
CID 126411240
2-[4-chloro-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126409680
2-[[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzonitrile
CID 126295730
6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126320074

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126409969) is 3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one is O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccccc1F.
What is the InChIKey of 3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is OHGMDTVLRUYLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClFN4O4/c29-21-14-20(26(25(15-21)34(36)37)38-17-19-10-4-6-12-23(19)30)16-31-33-27(18-8-2-1-3-9-18)32-24-13-7-5-11-22(24)28(33)35/h1-16H,17H2.
What are the key properties of 3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 528.93 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126409969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).