6-bromo-3-[[2,5-dimethyl-1-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one

C30H23BrF3N5O4 — CID 126298654

About 6-bromo-3-[[2,5-dimethyl-1-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one

6-bromo-3-[[2,5-dimethyl-1-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126298654) has the molecular formula C30H23BrF3N5O4 and a molecular weight of 654.44 g/mol. Its IUPAC name is 6-bromo-3-[[2,5-dimethyl-1-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[2,5-dimethyl-1-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one
• PubChem CID: 126298654
• Molecular Formula: C30H23BrF3N5O4
• Molecular Weight: 654.44 g/mol
• Exact Mass: 653.09
• IUPAC Name: 6-bromo-3-[[2,5-dimethyl-1-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one
• SMILES: CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)c1C
• InChI: InChI=1S/C30H23BrF3N5O4/c1-4-28-36-25-11-6-21(31)15-24(25)29(40)38(28)35-16-19-13-17(2)37(18(19)3)22-7-9-23(10-8-22)43-27-12-5-20(30(32,33)34)14-26(27)39(41)42/h5-16H,4H2,1-3H3
• InChIKey: UIRGLHSAYMXQFA-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 104.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.44
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2,5-dimethyl-1-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[2,5-dimethyl-1-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one (CID 126298654) is 6-bromo-3-[[2,5-dimethyl-1-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[2,5-dimethyl-1-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[2,5-dimethyl-1-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)c1C.

What is the InChIKey of 6-bromo-3-[[2,5-dimethyl-1-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one?

The InChIKey is UIRGLHSAYMXQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrF3N5O4/c1-4-28-36-25-11-6-21(31)15-24(25)29(40)38(28)35-16-19-13-17(2)37(18(19)3)22-7-9-23(10-8-22)43-27-12-5-20(30(32,33)34)14-26(27)39(41)42/h5-16H,4H2,1-3H3.

What are the key properties of 6-bromo-3-[[2,5-dimethyl-1-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one?

6-bromo-3-[[2,5-dimethyl-1-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 654.44 g/mol, XLogP of 7.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[2,5-dimethyl-1-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126298654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).