[2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate

C30H23F3N2O4 — CID 67593589

About [2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate

[2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 67593589) has the molecular formula C30H23F3N2O4 and a molecular weight of 532.52 g/mol. Its IUPAC name is [2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

• Compound Name: [2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
• PubChem CID: 67593589
• Molecular Formula: C30H23F3N2O4
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.16
• IUPAC Name: [2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
• SMILES: O=C(Oc1ccc2c(c1)CCN(Cc1cccc([N+](=O)[O-])c1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C30H23F3N2O4/c31-30(32,33)24-11-8-21(9-12-24)27-6-1-2-7-28(27)29(36)39-26-13-10-23-19-34(15-14-22(23)17-26)18-20-4-3-5-25(16-20)35(37)38/h1-13,16-17H,14-15,18-19H2
• InChIKey: BIBICJJWVSYVLL-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 72.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?

The IUPAC name of [2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (CID 67593589) is [2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.

What is the SMILES notation for [2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?

The canonical SMILES for [2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is O=C(Oc1ccc2c(c1)CCN(Cc1cccc([N+](=O)[O-])c1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of [2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?

The InChIKey is BIBICJJWVSYVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N2O4/c31-30(32,33)24-11-8-21(9-12-24)27-6-1-2-7-28(27)29(36)39-26-13-10-23-19-34(15-14-22(23)17-26)18-20-4-3-5-25(16-20)35(37)38/h1-13,16-17H,14-15,18-19H2.

What are the key properties of [2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?

[2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 532.52 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 67593589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).