6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one

C28H26Br2ClN3O3 — CID 126309398

About 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one

6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (PubChem CID 126309398) has the molecular formula C28H26Br2ClN3O3 and a molecular weight of 647.80 g/mol. Its IUPAC name is 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
• PubChem CID: 126309398
• Molecular Formula: C28H26Br2ClN3O3
• Molecular Weight: 647.80 g/mol
• Exact Mass: 645.00
• IUPAC Name: 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1ccccc1
• InChI: InChI=1S/C28H26Br2ClN3O3/c1-4-17(3)27-33-22-12-11-20(29)14-21(22)28(35)34(27)32-15-19-13-23(36-5-2)26(25(31)24(19)30)37-16-18-9-7-6-8-10-18/h6-15,17H,4-5,16H2,1-3H3/t17-/m0/s1
• InChIKey: MQCZPJKUOVYOSC-KRWDZBQOSA-N
• XLogP: 7.95
• 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	647.80
LogP ≤ 5	7.95
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-3-[(2-bromo-3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?

The IUPAC name of 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (CID 126309398) is 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1ccccc1.

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

The InChIKey is MQCZPJKUOVYOSC-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H26Br2ClN3O3/c1-4-17(3)27-33-22-12-11-20(29)14-21(22)28(35)34(27)32-15-19-13-23(36-5-2)26(25(31)24(19)30)37-16-18-9-7-6-8-10-18/h6-15,17H,4-5,16H2,1-3H3/t17-/m0/s1.

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

6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one has a molecular weight of 647.80 g/mol, XLogP of 7.95, 9 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-phenylmethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 126309398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).