3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C29H22F3N5O4 — CID 126306502

About 3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126306502) has the molecular formula C29H22F3N5O4 and a molecular weight of 561.52 g/mol. Its IUPAC name is 3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126306502
• Molecular Formula: C29H22F3N5O4
• Molecular Weight: 561.52 g/mol
• Exact Mass: 561.16
• IUPAC Name: 3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• SMILES: COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1C
• InChI: InChI=1S/C29H22F3N5O4/c1-17-13-20(18(2)35(17)25-12-11-22(37(39)40)15-26(25)41-3)16-33-36-27(19-7-6-8-21(14-19)29(30,31)32)34-24-10-5-4-9-23(24)28(36)38/h4-16H,1-3H3
• InChIKey: YNOAHTYHFVKIPF-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 104.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.52
LogP ≤ 5	6.29
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 3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The IUPAC name of 3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126306502) is 3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

What is the SMILES notation for 3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The canonical SMILES for 3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1C.

What is the InChIKey of 3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The InChIKey is YNOAHTYHFVKIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N5O4/c1-17-13-20(18(2)35(17)25-12-11-22(37(39)40)15-26(25)41-3)16-33-36-27(19-7-6-8-21(14-19)29(30,31)32)34-24-10-5-4-9-23(24)28(36)38/h4-16H,1-3H3.

What are the key properties of 3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 561.52 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126306502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).