6-bromo-3-[[3-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C29H23BrClN3O2 — CID 126293454

IUPAC6-bromo-3-[[3-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc3ccccc23)c(Cl)c1
InChIInChI=1S/C29H23BrClN3O2/c1-18(2)28-33-26-12-11-22(30)15-24(26)29(35)34(28)32-16-19-10-13-27(25(31)14-19)36-17-21-8-5-7-20-6-3-4-9-23(20)21/h3-16,18H,17H2,1-2H3
InChIKeyZYQDKDAEULMECU-UHFFFAOYSA-N
MW560.88 g/mol
LogP7.55
Rot. Bonds6

About 6-bromo-3-[[3-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[3-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126293454) has the molecular formula C29H23BrClN3O2 and a molecular weight of 560.88 g/mol. Its IUPAC name is 6-bromo-3-[[3-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126293454
Molecular FormulaC29H23BrClN3O2
Molecular Weight560.88 g/mol
Exact Mass559.07
IUPAC Name6-bromo-3-[[3-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc3ccccc23)c(Cl)c1
InChIInChI=1S/C29H23BrClN3O2/c1-18(2)28-33-26-12-11-22(30)15-24(26)29(35)34(28)32-16-19-10-13-27(25(31)14-19)36-17-21-8-5-7-20-6-3-4-9-23(20)21/h3-16,18H,17H2,1-2H3
InChIKeyZYQDKDAEULMECU-UHFFFAOYSA-N
XLogP7.55
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.88
LogP ≤ 57.55
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-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126307113
6-bromo-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126313814
6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126327824
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126337524
6-bromo-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126288443
2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(2-methylphenyl)acetamide
CID 126296215
2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzonitrile
CID 126307506
6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126310322
6-bromo-3-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126287808
6-bromo-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126287710
6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126287742
6-bromo-3-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126330481

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126293454) is 6-bromo-3-[[3-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc3ccccc23)c(Cl)c1.
What is the InChIKey of 6-bromo-3-[[3-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is ZYQDKDAEULMECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrClN3O2/c1-18(2)28-33-26-12-11-22(30)15-24(26)29(35)34(28)32-16-19-10-13-27(25(31)14-19)36-17-21-8-5-7-20-6-3-4-9-23(20)21/h3-16,18H,17H2,1-2H3.
What are the key properties of 6-bromo-3-[[3-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[[3-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 560.88 g/mol, XLogP of 7.55, 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-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126293454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).