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

C28H22Br2Cl3N3O2 — CID 126333512

IUPAC6-bromo-3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C28H22Br2Cl3N3O2/c29-19-7-9-25-21(12-19)28(37)36(27(35-25)17-4-2-1-3-5-17)34-14-16-10-22(30)26(24(33)11-16)38-15-18-6-8-20(31)13-23(18)32/h6-14,17H,1-5,15H2
InChIKeySQBWLYDYBAFHDG-UHFFFAOYSA-N
MW698.67 g/mol
LogP9.39
Rot. Bonds6

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

6-bromo-3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126333512) has the molecular formula C28H22Br2Cl3N3O2 and a molecular weight of 698.67 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126333512
Molecular FormulaC28H22Br2Cl3N3O2
Molecular Weight698.67 g/mol
Exact Mass694.91
IUPAC Name6-bromo-3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C28H22Br2Cl3N3O2/c29-19-7-9-25-21(12-19)28(37)36(27(35-25)17-4-2-1-3-5-17)34-14-16-10-22(30)26(24(33)11-16)38-15-18-6-8-20(31)13-23(18)32/h6-14,17H,1-5,15H2
InChIKeySQBWLYDYBAFHDG-UHFFFAOYSA-N
XLogP9.39
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.67
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126319798
methyl 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate
CID 126308594
6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126318008
3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126307309
3-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126302100
6-bromo-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126330244
6-bromo-3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126329655
6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126338446
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]acetonitrile
CID 126308948
6-bromo-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126321142
2-[2,6-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126333799
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]acetamide
CID 126323249

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126333512) is 6-bromo-3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Br)c1.
What is the InChIKey of 6-bromo-3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is SQBWLYDYBAFHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Br2Cl3N3O2/c29-19-7-9-25-21(12-19)28(37)36(27(35-25)17-4-2-1-3-5-17)34-14-16-10-22(30)26(24(33)11-16)38-15-18-6-8-20(31)13-23(18)32/h6-14,17H,1-5,15H2.
What are the key properties of 6-bromo-3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
6-bromo-3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 698.67 g/mol, XLogP of 9.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126333512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).