methyl 2-[5-[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate

C27H29F3N2O5 — CID 11519200

About methyl 2-[5-[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate

methyl 2-[5-[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate (PubChem CID 11519200) has the molecular formula C27H29F3N2O5 and a molecular weight of 518.53 g/mol. Its IUPAC name is methyl 2-[5-[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate
• PubChem CID: 11519200
• Molecular Formula: C27H29F3N2O5
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.20
• IUPAC Name: methyl 2-[5-[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate
• SMILES: CCCc1c(OCCCCCOc2ccc3c(ccn3CC(=O)OC)c2)ccc2c(C(F)(F)F)noc12
• InChI: InChI=1S/C27H29F3N2O5/c1-3-7-20-23(11-9-21-25(20)37-31-26(21)27(28,29)30)36-15-6-4-5-14-35-19-8-10-22-18(16-19)12-13-32(22)17-24(33)34-2/h8-13,16H,3-7,14-15,17H2,1-2H3
• InChIKey: ZSUIZJYJBPPHGJ-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 75.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate?

The IUPAC name of methyl 2-[5-[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate (CID 11519200) is methyl 2-[5-[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate.

What is the SMILES notation for methyl 2-[5-[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate?

The canonical SMILES for methyl 2-[5-[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate is CCCc1c(OCCCCCOc2ccc3c(ccn3CC(=O)OC)c2)ccc2c(C(F)(F)F)noc12.

What is the InChIKey of methyl 2-[5-[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate?

The InChIKey is ZSUIZJYJBPPHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O5/c1-3-7-20-23(11-9-21-25(20)37-31-26(21)27(28,29)30)36-15-6-4-5-14-35-19-8-10-22-18(16-19)12-13-32(22)17-24(33)34-2/h8-13,16H,3-7,14-15,17H2,1-2H3.

What are the key properties of methyl 2-[5-[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate?

methyl 2-[5-[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate has a molecular weight of 518.53 g/mol, XLogP of 6.55, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentoxy]indol-1-yl]acetate is sourced from PubChem (CID 11519200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).