6-bromo-2-[(2R)-butan-2-yl]-3-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C29H29BrClN3O3 — CID 126330508

About 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2R)-butan-2-yl]-3-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126330508) has the molecular formula C29H29BrClN3O3 and a molecular weight of 582.93 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126330508
• Molecular Formula: C29H29BrClN3O3
• Molecular Weight: 582.93 g/mol
• Exact Mass: 581.11
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C29H29BrClN3O3/c1-5-19(4)28-33-25-12-11-22(30)15-23(25)29(35)34(28)32-16-21-13-24(31)27(26(14-21)36-6-2)37-17-20-9-7-18(3)8-10-20/h7-16,19H,5-6,17H2,1-4H3/t19-/m1/s1
• InChIKey: SGGFOBKOLSOJCC-LJQANCHMSA-N
• XLogP: 7.49
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.93
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126330508) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCc1ccc(C)cc1.

What is the InChIKey of 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The InChIKey is SGGFOBKOLSOJCC-LJQANCHMSA-N. The full InChI is InChI=1S/C29H29BrClN3O3/c1-5-19(4)28-33-25-12-11-22(30)15-23(25)29(35)34(28)32-16-21-13-24(31)27(26(14-21)36-6-2)37-17-20-9-7-18(3)8-10-20/h7-16,19H,5-6,17H2,1-4H3/t19-/m1/s1.

What are the key properties of 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

6-bromo-2-[(2R)-butan-2-yl]-3-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 582.93 g/mol, XLogP of 7.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126330508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).