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

C28H23BrClN5O6 — CID 126310692

IUPAC6-bromo-3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H23BrClN5O6/c29-20-8-11-24-22(14-20)28(36)33(27(32-24)19-4-2-1-3-5-19)31-15-18-12-23(30)26(25(13-18)35(39)40)41-16-17-6-9-21(10-7-17)34(37)38/h6-15,19H,1-5,16H2
InChIKeyRUYTWOIIWHGHIT-UHFFFAOYSA-N
MW640.88 g/mol
LogP7.14
Rot. Bonds8

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

6-bromo-3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126310692) has the molecular formula C28H23BrClN5O6 and a molecular weight of 640.88 g/mol. Its IUPAC name is 6-bromo-3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126310692
Molecular FormulaC28H23BrClN5O6
Molecular Weight640.88 g/mol
Exact Mass639.05
IUPAC Name6-bromo-3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H23BrClN5O6/c29-20-8-11-24-22(14-20)28(36)33(27(32-24)19-4-2-1-3-5-19)31-15-18-12-23(30)26(25(13-18)35(39)40)41-16-17-6-9-21(10-7-17)34(37)38/h6-15,19H,1-5,16H2
InChIKeyRUYTWOIIWHGHIT-UHFFFAOYSA-N
XLogP7.14
TPSA142.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.88
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzonitrile
CID 126317967
6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126331737
6-bromo-3-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126332124
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126324089
4-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid
CID 126319809
6-bromo-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126330244
6-bromo-3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126337021
3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126314528
ethyl (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoate
CID 126342862
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]acetonitrile
CID 126308948
6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126326526
6-bromo-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126329135

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126310692) is 6-bromo-3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 6-bromo-3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is RUYTWOIIWHGHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrClN5O6/c29-20-8-11-24-22(14-20)28(36)33(27(32-24)19-4-2-1-3-5-19)31-15-18-12-23(30)26(25(13-18)35(39)40)41-16-17-6-9-21(10-7-17)34(37)38/h6-15,19H,1-5,16H2.
What are the key properties of 6-bromo-3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
6-bromo-3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 640.88 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126310692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).