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

C28H25Br2ClFN3O3 — CID 126296541

IUPAC6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C28H25Br2ClFN3O3/c1-5-37-22-12-17(23(30)24(31)25(22)38-15-16-6-9-19(32)10-7-16)14-33-35-26(36)20-13-18(29)8-11-21(20)34-27(35)28(2,3)4/h6-14H,5,15H2,1-4H3
InChIKeyLNXMCOJMHDVQSU-UHFFFAOYSA-N
MW665.78 g/mol
LogP7.87
Rot. Bonds7

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

6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one (PubChem CID 126296541) has the molecular formula C28H25Br2ClFN3O3 and a molecular weight of 665.78 g/mol. Its IUPAC name is 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
PubChem CID126296541
Molecular FormulaC28H25Br2ClFN3O3
Molecular Weight665.78 g/mol
Exact Mass662.99
IUPAC Name6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C28H25Br2ClFN3O3/c1-5-37-22-12-17(23(30)24(31)25(22)38-15-16-6-9-19(32)10-7-16)14-33-35-26(36)20-13-18(29)8-11-21(20)34-27(35)28(2,3)4/h6-14H,5,15H2,1-4H3
InChIKeyLNXMCOJMHDVQSU-UHFFFAOYSA-N
XLogP7.87
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.78
LogP ≤ 57.87
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-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126313028
6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126304218
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-[(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-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126315508
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-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126282887
6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126284889
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-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126328128

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one (CID 126296541) is 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-fluorophenyl)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-fluorophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-fluorophenyl)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(F)cc1.
What is the InChIKey of 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one?
The InChIKey is LNXMCOJMHDVQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Br2ClFN3O3/c1-5-37-22-12-17(23(30)24(31)25(22)38-15-16-6-9-19(32)10-7-16)14-33-35-26(36)20-13-18(29)8-11-21(20)34-27(35)28(2,3)4/h6-14H,5,15H2,1-4H3.
What are the key properties of 6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one?
6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one has a molecular weight of 665.78 g/mol, XLogP of 7.87, 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-fluorophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one is sourced from PubChem (CID 126296541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).