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

C27H23Br2Cl2N3O3 — CID 126327530

IUPAC6-bromo-3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccc(Cl)c(Cl)c2)cc1Br
InChIInChI=1S/C27H23Br2Cl2N3O3/c1-3-4-5-26-33-23-9-7-18(28)12-19(23)27(35)34(26)32-14-17-11-24(36-2)25(13-20(17)29)37-15-16-6-8-21(30)22(31)10-16/h6-14H,3-5,15H2,1-2H3
InChIKeyGBINHDCIQOSHRT-UHFFFAOYSA-N
MW668.21 g/mol
LogP8.04
Rot. Bonds9

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

6-bromo-3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one (PubChem CID 126327530) has the molecular formula C27H23Br2Cl2N3O3 and a molecular weight of 668.21 g/mol. Its IUPAC name is 6-bromo-3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
PubChem CID126327530
Molecular FormulaC27H23Br2Cl2N3O3
Molecular Weight668.21 g/mol
Exact Mass664.95
IUPAC Name6-bromo-3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccc(Cl)c(Cl)c2)cc1Br
InChIInChI=1S/C27H23Br2Cl2N3O3/c1-3-4-5-26-33-23-9-7-18(28)12-19(23)27(35)34(26)32-14-17-11-24(36-2)25(13-20(17)29)37-15-16-6-8-21(30)22(31)10-16/h6-14H,3-5,15H2,1-2H3
InChIKeyGBINHDCIQOSHRT-UHFFFAOYSA-N
XLogP8.04
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.21
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126318436
6-bromo-3-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126338153
6-bromo-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126329019
6-bromo-2-butyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126316477
6-bromo-2-butyl-3-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126331221
6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126307223
6-bromo-2-butyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one
CID 126327882
6-bromo-3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126323409
6-bromo-3-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126318328
6-bromo-3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126317045
6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126319284
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one
CID 126318421

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one (CID 126327530) is 6-bromo-3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccc(Cl)c(Cl)c2)cc1Br.
What is the InChIKey of 6-bromo-3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one?
The InChIKey is GBINHDCIQOSHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Br2Cl2N3O3/c1-3-4-5-26-33-23-9-7-18(28)12-19(23)27(35)34(26)32-14-17-11-24(36-2)25(13-20(17)29)37-15-16-6-8-21(30)22(31)10-16/h6-14H,3-5,15H2,1-2H3.
What are the key properties of 6-bromo-3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one?
6-bromo-3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one has a molecular weight of 668.21 g/mol, XLogP of 8.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one is sourced from PubChem (CID 126327530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).