6-bromo-3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one

C26H20Br2Cl2N4O4 — CID 126291736

IUPAC6-bromo-3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
SMILESCC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H20Br2Cl2N4O4/c1-26(2,3)25-32-21-7-5-16(27)10-18(21)24(35)33(25)31-12-15-9-17(28)11-22(34(36)37)23(15)38-13-14-4-6-19(29)20(30)8-14/h4-12H,13H2,1-3H3
InChIKeyXCGHFIRGKVMPMC-UHFFFAOYSA-N
MW683.18 g/mol
LogP7.90
Rot. Bonds6

About 6-bromo-3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one

6-bromo-3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one (PubChem CID 126291736) has the molecular formula C26H20Br2Cl2N4O4 and a molecular weight of 683.18 g/mol. Its IUPAC name is 6-bromo-3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
PubChem CID126291736
Molecular FormulaC26H20Br2Cl2N4O4
Molecular Weight683.18 g/mol
Exact Mass679.92
IUPAC Name6-bromo-3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
SMILESCC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H20Br2Cl2N4O4/c1-26(2,3)25-32-21-7-5-16(27)10-18(21)24(35)33(25)31-12-15-9-17(28)11-22(34(36)37)23(15)38-13-14-4-6-19(29)20(30)8-14/h4-12H,13H2,1-3H3
InChIKeyXCGHFIRGKVMPMC-UHFFFAOYSA-N
XLogP7.90
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.18
LogP ≤ 57.90
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

3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-nitrophenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
CID 126293779
6-bromo-3-[[5-bromo-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126314638
2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetonitrile
CID 126284018
6-bromo-3-[[5-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126313017
2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide
CID 126292196
6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126319589
6-bromo-2-tert-butyl-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126292987
6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126283748
6-bromo-3-[[3-bromo-2-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126304505
6-bromo-2-tert-butyl-3-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126308514
6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126291728
6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126331737

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one (CID 126291736) is 6-bromo-3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one is CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-bromo-3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one?
The InChIKey is XCGHFIRGKVMPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Br2Cl2N4O4/c1-26(2,3)25-32-21-7-5-16(27)10-18(21)24(35)33(25)31-12-15-9-17(28)11-22(34(36)37)23(15)38-13-14-4-6-19(29)20(30)8-14/h4-12H,13H2,1-3H3.
What are the key properties of 6-bromo-3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one?
6-bromo-3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one has a molecular weight of 683.18 g/mol, XLogP of 7.90, 6 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-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one is sourced from PubChem (CID 126291736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).