6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)propyl]amino]propoxy]-1,4-dihydroisochromen-3-one

C29H28ClF4NO3 — CID 126646485

About 6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)propyl]amino]propoxy]-1,4-dihydroisochromen-3-one

6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)propyl]amino]propoxy]-1,4-dihydroisochromen-3-one (PubChem CID 126646485) has the molecular formula C29H28ClF4NO3 and a molecular weight of 549.99 g/mol. Its IUPAC name is 6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)propyl]amino]propoxy]-1,4-dihydroisochromen-3-one.

Molecular Properties

• Compound Name: 6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)propyl]amino]propoxy]-1,4-dihydroisochromen-3-one
• PubChem CID: 126646485
• Molecular Formula: C29H28ClF4NO3
• Molecular Weight: 549.99 g/mol
• Exact Mass: 549.17
• IUPAC Name: 6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)propyl]amino]propoxy]-1,4-dihydroisochromen-3-one
• SMILES: CC(CN(CCCOc1ccc2c(c1)CC(=O)OC2)Cc1cccc(C(F)(F)F)c1Cl)c1ccc(F)cc1
• InChI: InChI=1S/C29H28ClF4NO3/c1-19(20-6-9-24(31)10-7-20)16-35(17-21-4-2-5-26(28(21)30)29(32,33)34)12-3-13-37-25-11-8-22-18-38-27(36)15-23(22)14-25/h2,4-11,14,19H,3,12-13,15-18H2,1H3
• InChIKey: PGHIFKALKRNQLN-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.99
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)propyl]amino]propoxy]-1,4-dihydroisochromen-3-one?

The IUPAC name of 6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)propyl]amino]propoxy]-1,4-dihydroisochromen-3-one (CID 126646485) is 6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)propyl]amino]propoxy]-1,4-dihydroisochromen-3-one.

What is the SMILES notation for 6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)propyl]amino]propoxy]-1,4-dihydroisochromen-3-one?

The canonical SMILES for 6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)propyl]amino]propoxy]-1,4-dihydroisochromen-3-one is CC(CN(CCCOc1ccc2c(c1)CC(=O)OC2)Cc1cccc(C(F)(F)F)c1Cl)c1ccc(F)cc1.

What is the InChIKey of 6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)propyl]amino]propoxy]-1,4-dihydroisochromen-3-one?

The InChIKey is PGHIFKALKRNQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF4NO3/c1-19(20-6-9-24(31)10-7-20)16-35(17-21-4-2-5-26(28(21)30)29(32,33)34)12-3-13-37-25-11-8-22-18-38-27(36)15-23(22)14-25/h2,4-11,14,19H,3,12-13,15-18H2,1H3.

What are the key properties of 6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)propyl]amino]propoxy]-1,4-dihydroisochromen-3-one?

6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)propyl]amino]propoxy]-1,4-dihydroisochromen-3-one has a molecular weight of 549.99 g/mol, XLogP of 7.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)propyl]amino]propoxy]-1,4-dihydroisochromen-3-one is sourced from PubChem (CID 126646485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).