6-bromo-2-cyclohexyl-3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C31H32BrN3O3 — CID 126341014

IUPAC6-bromo-2-cyclohexyl-3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C31H32BrN3O3/c1-3-37-29-17-23(13-16-28(29)38-20-22-11-9-21(2)10-12-22)19-33-35-30(24-7-5-4-6-8-24)34-27-15-14-25(32)18-26(27)31(35)36/h9-19,24H,3-8,20H2,1-2H3
InChIKeyNKVGGBLNVXIBFP-UHFFFAOYSA-N
MW574.52 g/mol
LogP7.38
Rot. Bonds8

About 6-bromo-2-cyclohexyl-3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

6-bromo-2-cyclohexyl-3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126341014) has the molecular formula C31H32BrN3O3 and a molecular weight of 574.52 g/mol. Its IUPAC name is 6-bromo-2-cyclohexyl-3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-cyclohexyl-3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
PubChem CID126341014
Molecular FormulaC31H32BrN3O3
Molecular Weight574.52 g/mol
Exact Mass573.16
IUPAC Name6-bromo-2-cyclohexyl-3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C31H32BrN3O3/c1-3-37-29-17-23(13-16-28(29)38-20-22-11-9-21(2)10-12-22)19-33-35-30(24-7-5-4-6-8-24)34-27-15-14-25(32)18-26(27)31(35)36/h9-19,24H,3-8,20H2,1-2H3
InChIKeyNKVGGBLNVXIBFP-UHFFFAOYSA-N
XLogP7.38
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.52
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-bromo-2-cyclohexyl-3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one with MolForge

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Related Compounds

6-bromo-2-cyclohexyl-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126321689
6-bromo-2-cyclohexyl-3-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126327816
6-bromo-3-[(3-chloro-4-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126319429
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126324089
6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126317151
6-bromo-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126321142
6-bromo-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126329135
6-bromo-3-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126318104
6-bromo-3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126318249
6-bromo-2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126321413
6-bromo-2-cyclohexyl-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126323014
6-bromo-2-cyclohexyl-3-[(2,3-dibromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126323253

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyclohexyl-3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-cyclohexyl-3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126341014) is 6-bromo-2-cyclohexyl-3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-cyclohexyl-3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-cyclohexyl-3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)ccc1OCc1ccc(C)cc1.
What is the InChIKey of 6-bromo-2-cyclohexyl-3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is NKVGGBLNVXIBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrN3O3/c1-3-37-29-17-23(13-16-28(29)38-20-22-11-9-21(2)10-12-22)19-33-35-30(24-7-5-4-6-8-24)34-27-15-14-25(32)18-26(27)31(35)36/h9-19,24H,3-8,20H2,1-2H3.
What are the key properties of 6-bromo-2-cyclohexyl-3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-cyclohexyl-3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 574.52 g/mol, XLogP of 7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-cyclohexyl-3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126341014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).