6-bromo-2-butyl-3-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C26H22BrClN4O4 — CID 126325375

IUPAC6-bromo-2-butyl-3-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H22BrClN4O4/c1-2-3-4-25-30-23-11-7-19(27)14-22(23)26(33)31(25)29-15-18-13-20(28)8-12-24(18)36-16-17-5-9-21(10-6-17)32(34)35/h5-15H,2-4,16H2,1H3
InChIKeyCHNPIODLWISQBE-UHFFFAOYSA-N
MW569.84 g/mol
LogP6.52
Rot. Bonds9

About 6-bromo-2-butyl-3-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

6-bromo-2-butyl-3-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126325375) has the molecular formula C26H22BrClN4O4 and a molecular weight of 569.84 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-butyl-3-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
PubChem CID126325375
Molecular FormulaC26H22BrClN4O4
Molecular Weight569.84 g/mol
Exact Mass568.05
IUPAC Name6-bromo-2-butyl-3-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H22BrClN4O4/c1-2-3-4-25-30-23-11-7-19(27)14-22(23)26(33)31(25)29-15-18-13-20(28)8-12-24(18)36-16-17-5-9-21(10-6-17)32(34)35/h5-15H,2-4,16H2,1H3
InChIKeyCHNPIODLWISQBE-UHFFFAOYSA-N
XLogP6.52
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.84
LogP ≤ 56.52
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-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126319284
6-bromo-3-[[2-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126331266
6-bromo-2-butyl-3-[[2,3-dibromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126330561
6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126342014
2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetic acid
CID 126328841
4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126320864
6-bromo-2-butyl-3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
CID 126325286
6-bromo-3-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126315744
6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126323720
6-bromo-2-butyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126308755
6-bromo-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126327018
ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate
CID 126328931

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-butyl-3-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126325375) is 6-bromo-2-butyl-3-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-butyl-3-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-butyl-3-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-bromo-2-butyl-3-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is CHNPIODLWISQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrClN4O4/c1-2-3-4-25-30-23-11-7-19(27)14-22(23)26(33)31(25)29-15-18-13-20(28)8-12-24(18)36-16-17-5-9-21(10-6-17)32(34)35/h5-15H,2-4,16H2,1H3.
What are the key properties of 6-bromo-2-butyl-3-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-butyl-3-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 569.84 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-butyl-3-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126325375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).