6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one

C25H19Br2ClN4O4 — CID 126319589

IUPAC6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H19Br2ClN4O4/c1-2-3-23-30-21-9-6-17(26)11-20(21)25(33)31(23)29-13-16-10-18(27)12-22(32(34)35)24(16)36-14-15-4-7-19(28)8-5-15/h4-13H,2-3,14H2,1H3
InChIKeyOOZQSVNKYPZGPI-UHFFFAOYSA-N
MW634.71 g/mol
LogP6.90
Rot. Bonds8

About 6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one

6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126319589) has the molecular formula C25H19Br2ClN4O4 and a molecular weight of 634.71 g/mol. Its IUPAC name is 6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
PubChem CID126319589
Molecular FormulaC25H19Br2ClN4O4
Molecular Weight634.71 g/mol
Exact Mass631.95
IUPAC Name6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H19Br2ClN4O4/c1-2-3-23-30-21-9-6-17(26)11-20(21)25(33)31(23)29-13-16-10-18(27)12-22(32(34)35)24(16)36-14-15-4-7-19(28)8-5-15/h4-13H,2-3,14H2,1H3
InChIKeyOOZQSVNKYPZGPI-UHFFFAOYSA-N
XLogP6.90
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.71
LogP ≤ 56.90
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-[[2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126319683
6-bromo-3-[[5-bromo-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126330628
6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126342014
6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126332536
6-bromo-3-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126332346
4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 126325526
6-bromo-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126309510
2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide
CID 126327435
6-bromo-3-[[2-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126331266
6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126338159
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one
CID 126332194
2-[4-bromo-2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide
CID 126316410

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one (CID 126319589) is 6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(Cl)cc1.
What is the InChIKey of 6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one?
The InChIKey is OOZQSVNKYPZGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Br2ClN4O4/c1-2-3-23-30-21-9-6-17(26)11-20(21)25(33)31(23)29-13-16-10-18(27)12-22(32(34)35)24(16)36-14-15-4-7-19(28)8-5-15/h4-13H,2-3,14H2,1H3.
What are the key properties of 6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one?
6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 634.71 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126319589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).