3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C29H18BrF3N4O4 — CID 126303679

About 3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126303679) has the molecular formula C29H18BrF3N4O4 and a molecular weight of 623.39 g/mol. Its IUPAC name is 3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126303679
• Molecular Formula: C29H18BrF3N4O4
• Molecular Weight: 623.39 g/mol
• Exact Mass: 622.05
• IUPAC Name: 3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(OCc2ccc(Br)cc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C29H18BrF3N4O4/c30-22-11-8-18(9-12-22)17-41-26-13-10-19(14-25(26)37(39)40)16-34-36-27(20-4-3-5-21(15-20)29(31,32)33)35-24-7-2-1-6-23(24)28(36)38/h1-16H,17H2
• InChIKey: LLKZLCPLJVRDOG-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.39
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The IUPAC name of 3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126303679) is 3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

What is the SMILES notation for 3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The canonical SMILES for 3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(OCc2ccc(Br)cc2)c([N+](=O)[O-])c1.

What is the InChIKey of 3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The InChIKey is LLKZLCPLJVRDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18BrF3N4O4/c30-22-11-8-18(9-12-22)17-41-26-13-10-19(14-25(26)37(39)40)16-34-36-27(20-4-3-5-21(15-20)29(31,32)33)35-24-7-2-1-6-23(24)28(36)38/h1-16H,17H2.

What are the key properties of 3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 623.39 g/mol, XLogP of 7.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126303679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).