6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one

C29H28Br2ClN3O3 — CID 126313028

IUPAC6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C29H28Br2ClN3O3/c1-6-37-23-13-19(24(31)25(32)26(23)38-16-18-9-7-17(2)8-10-18)15-33-35-27(36)21-14-20(30)11-12-22(21)34-28(35)29(3,4)5/h7-15H,6,16H2,1-5H3
InChIKeyQZVJQUIBGJHVLK-UHFFFAOYSA-N
MW661.82 g/mol
LogP8.04
Rot. Bonds7

About 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one

6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one (PubChem CID 126313028) has the molecular formula C29H28Br2ClN3O3 and a molecular weight of 661.82 g/mol. Its IUPAC name is 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
PubChem CID126313028
Molecular FormulaC29H28Br2ClN3O3
Molecular Weight661.82 g/mol
Exact Mass659.02
IUPAC Name6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C29H28Br2ClN3O3/c1-6-37-23-13-19(24(31)25(32)26(23)38-16-18-9-7-17(2)8-10-18)15-33-35-27(36)21-14-20(30)11-12-22(21)34-28(35)29(3,4)5/h7-15H,6,16H2,1-5H3
InChIKeyQZVJQUIBGJHVLK-UHFFFAOYSA-N
XLogP8.04
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.82
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126296541
6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126308832
6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126304218
6-bromo-3-[[2-bromo-3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126313823
6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126305880
6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126328128
methyl 2-[3-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate
CID 126306255
6-bromo-2-tert-butyl-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
CID 126311950
6-bromo-2-tert-butyl-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126302619
6-bromo-2-tert-butyl-3-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298794
6-bromo-3-[[2-bromo-3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126282887
6-bromo-3-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126281619

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one (CID 126313028) is 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one is CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1ccc(C)cc1.
What is the InChIKey of 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one?
The InChIKey is QZVJQUIBGJHVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Br2ClN3O3/c1-6-37-23-13-19(24(31)25(32)26(23)38-16-18-9-7-17(2)8-10-18)15-33-35-27(36)21-14-20(30)11-12-22(21)34-28(35)29(3,4)5/h7-15H,6,16H2,1-5H3.
What are the key properties of 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one?
6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one has a molecular weight of 661.82 g/mol, XLogP of 8.04, 7 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-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one is sourced from PubChem (CID 126313028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).