6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one

C28H27BrClN3O4 — CID 126298712

IUPAC6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
SMILESCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1ccccc1Cl
InChIInChI=1S/C28H27BrClN3O4/c1-28(2,3)27-32-22-11-10-19(29)14-20(22)26(34)33(27)31-15-17-12-23(35-4)25(24(13-17)36-5)37-16-18-8-6-7-9-21(18)30/h6-15H,16H2,1-5H3
InChIKeyHCLFCBJRMKJRTO-UHFFFAOYSA-N
MW584.90 g/mol
LogP6.59
Rot. Bonds7

About 6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one

6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126298712) has the molecular formula C28H27BrClN3O4 and a molecular weight of 584.90 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
PubChem CID126298712
Molecular FormulaC28H27BrClN3O4
Molecular Weight584.90 g/mol
Exact Mass583.09
IUPAC Name6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
SMILESCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1ccccc1Cl
InChIInChI=1S/C28H27BrClN3O4/c1-28(2,3)27-32-22-11-10-19(29)14-20(22)26(34)33(27)31-15-17-12-23(35-4)25(24(13-17)36-5)37-16-18-8-6-7-9-21(18)30/h6-15H,16H2,1-5H3
InChIKeyHCLFCBJRMKJRTO-UHFFFAOYSA-N
XLogP6.59
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.90
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126283849
6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126283748
6-bromo-2-tert-butyl-3-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126282373
6-bromo-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126282589
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126297642
6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126297408
6-bromo-2-tert-butyl-3-[[3,5-dimethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126283471
6-bromo-3-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126291344
6-bromo-2-tert-butyl-3-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126313433
2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 126288316
6-bromo-3-[[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126284670
6-bromo-2-tert-butyl-3-[[3,5-dimethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126308073

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one (CID 126298712) is 6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1ccccc1Cl.
What is the InChIKey of 6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one?
The InChIKey is HCLFCBJRMKJRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrClN3O4/c1-28(2,3)27-32-22-11-10-19(29)14-20(22)26(34)33(27)31-15-17-12-23(35-4)25(24(13-17)36-5)37-16-18-8-6-7-9-21(18)30/h6-15H,16H2,1-5H3.
What are the key properties of 6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 584.90 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126298712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).