6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one

C24H17BrClFN4O4 — CID 126285070

IUPAC6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccccc1F
InChIInChI=1S/C24H17BrClFN4O4/c1-2-22-29-20-8-7-16(25)10-18(20)24(32)30(22)28-12-15-9-17(26)11-21(31(33)34)23(15)35-13-14-5-3-4-6-19(14)27/h3-12H,2,13H2,1H3
InChIKeyHBTXSDPDYIHLRT-UHFFFAOYSA-N
MW559.78 g/mol
LogP5.88
Rot. Bonds7

About 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one

6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126285070) has the molecular formula C24H17BrClFN4O4 and a molecular weight of 559.78 g/mol. Its IUPAC name is 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one
PubChem CID126285070
Molecular FormulaC24H17BrClFN4O4
Molecular Weight559.78 g/mol
Exact Mass558.01
IUPAC Name6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccccc1F
InChIInChI=1S/C24H17BrClFN4O4/c1-2-22-29-20-8-7-16(25)10-18(20)24(32)30(22)28-12-15-9-17(26)11-21(31(33)34)23(15)35-13-14-5-3-4-6-19(14)27/h3-12H,2,13H2,1H3
InChIKeyHBTXSDPDYIHLRT-UHFFFAOYSA-N
XLogP5.88
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.78
LogP ≤ 55.88
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

6-bromo-3-[[5-bromo-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126330628
6-bromo-3-[[5-chloro-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126303792
6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126320074
3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid
CID 126313835
methyl 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetate
CID 126298711
6-bromo-3-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126313155
6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126318253
3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409969
6-bromo-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126293138
2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide
CID 126305752
6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126332536
6-bromo-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126314944

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one (CID 126285070) is 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccccc1F.
What is the InChIKey of 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one?
The InChIKey is HBTXSDPDYIHLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrClFN4O4/c1-2-22-29-20-8-7-16(25)10-18(20)24(32)30(22)28-12-15-9-17(26)11-21(31(33)34)23(15)35-13-14-5-3-4-6-19(14)27/h3-12H,2,13H2,1H3.
What are the key properties of 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one?
6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 559.78 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126285070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).