methyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate

C23H25F3N2O4 — CID 58688821

IUPACmethyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate
SMILESCCCc1c(OCCCN(C)c2ccc(C(=O)OC)cc2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C23H25F3N2O4/c1-4-6-17-19(12-11-18-20(17)32-27-21(18)23(24,25)26)31-14-5-13-28(2)16-9-7-15(8-10-16)22(29)30-3/h7-12H,4-6,13-14H2,1-3H3
InChIKeyGCJFNINAICQMCY-UHFFFAOYSA-N
MW450.46 g/mol
LogP5.49
Rot. Bonds9

About methyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate

methyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate (PubChem CID 58688821) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is methyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate
PubChem CID58688821
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Namemethyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate
SMILESCCCc1c(OCCCN(C)c2ccc(C(=O)OC)cc2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C23H25F3N2O4/c1-4-6-17-19(12-11-18-20(17)32-27-21(18)23(24,25)26)31-14-5-13-28(2)16-9-7-15(8-10-16)22(29)30-3/h7-12H,4-6,13-14H2,1-3H3
InChIKeyGCJFNINAICQMCY-UHFFFAOYSA-N
XLogP5.49
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate?
The IUPAC name of methyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate (CID 58688821) is methyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate.
What is the SMILES notation for methyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate?
The canonical SMILES for methyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate is CCCc1c(OCCCN(C)c2ccc(C(=O)OC)cc2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of methyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate?
The InChIKey is GCJFNINAICQMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4/c1-4-6-17-19(12-11-18-20(17)32-27-21(18)23(24,25)26)31-14-5-13-28(2)16-9-7-15(8-10-16)22(29)30-3/h7-12H,4-6,13-14H2,1-3H3.
What are the key properties of methyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate?
methyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate has a molecular weight of 450.46 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate is sourced from PubChem (CID 58688821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).