methyl 7,7-dimethyl-2-methylidene-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate

C28H27F3N2O6 — CID 4750847

About methyl 7,7-dimethyl-2-methylidene-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate

methyl 7,7-dimethyl-2-methylidene-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 4750847) has the molecular formula C28H27F3N2O6 and a molecular weight of 544.53 g/mol. Its IUPAC name is methyl 7,7-dimethyl-2-methylidene-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl 7,7-dimethyl-2-methylidene-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 4750847
• Molecular Formula: C28H27F3N2O6
• Molecular Weight: 544.53 g/mol
• Exact Mass: 544.18
• IUPAC Name: methyl 7,7-dimethyl-2-methylidene-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: C=C1NC2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)C1C(=O)OC
• InChI: InChI=1S/C28H27F3N2O6/c1-15-23(26(35)38-4)24(25-19(32-15)12-27(2,3)13-21(25)34)17-8-9-22(20(11-17)33(36)37)39-14-16-6-5-7-18(10-16)28(29,30)31/h5-11,23-24,32H,1,12-14H2,2-4H3
• InChIKey: JVLVXEQYGNBCDT-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 107.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.53
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 methyl 7,7-dimethyl-2-methylidene-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of methyl 7,7-dimethyl-2-methylidene-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate (CID 4750847) is methyl 7,7-dimethyl-2-methylidene-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for methyl 7,7-dimethyl-2-methylidene-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for methyl 7,7-dimethyl-2-methylidene-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate is C=C1NC2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)C1C(=O)OC.

What is the InChIKey of methyl 7,7-dimethyl-2-methylidene-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is JVLVXEQYGNBCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O6/c1-15-23(26(35)38-4)24(25-19(32-15)12-27(2,3)13-21(25)34)17-8-9-22(20(11-17)33(36)37)39-14-16-6-5-7-18(10-16)28(29,30)31/h5-11,23-24,32H,1,12-14H2,2-4H3.

What are the key properties of methyl 7,7-dimethyl-2-methylidene-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?

methyl 7,7-dimethyl-2-methylidene-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 544.53 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7,7-dimethyl-2-methylidene-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4750847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).