3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C26H21F3N4O4 — CID 126294685

About 3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126294685) has the molecular formula C26H21F3N4O4 and a molecular weight of 510.47 g/mol. Its IUPAC name is 3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126294685
• Molecular Formula: C26H21F3N4O4
• Molecular Weight: 510.47 g/mol
• Exact Mass: 510.15
• IUPAC Name: 3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• SMILES: CC[C@@H](C)Oc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C26H21F3N4O4/c1-3-16(2)37-23-18(9-7-13-22(23)33(35)36)15-30-32-24(17-8-6-10-19(14-17)26(27,28)29)31-21-12-5-4-11-20(21)25(32)34/h4-16H,3H2,1-2H3/t16-/m1/s1
• InChIKey: ASVGPFZKSPYFHP-MRXNPFEDSA-N
• XLogP: 6.05
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	6.05
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-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The IUPAC name of 3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126294685) is 3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

What is the SMILES notation for 3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The canonical SMILES for 3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is CC[C@@H](C)Oc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cccc1[N+](=O)[O-].

What is the InChIKey of 3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The InChIKey is ASVGPFZKSPYFHP-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H21F3N4O4/c1-3-16(2)37-23-18(9-7-13-22(23)33(35)36)15-30-32-24(17-8-6-10-19(14-17)26(27,28)29)31-21-12-5-4-11-20(21)25(32)34/h4-16H,3H2,1-2H3/t16-/m1/s1.

What are the key properties of 3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 510.47 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126294685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).