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

C22H23F3N2O4 — CID 58688787

IUPACmethyl 4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate
SMILESCCCc1c(OCCCNc2ccc(C(=O)OC)cc2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H23F3N2O4/c1-3-5-16-18(11-10-17-19(16)31-27-20(17)22(23,24)25)30-13-4-12-26-15-8-6-14(7-9-15)21(28)29-2/h6-11,26H,3-5,12-13H2,1-2H3
InChIKeyGXNXRHJVKLZKAY-UHFFFAOYSA-N
MW436.43 g/mol
LogP5.47
Rot. Bonds9

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

methyl 4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate (PubChem CID 58688787) has the molecular formula C22H23F3N2O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is methyl 4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate
PubChem CID58688787
Molecular FormulaC22H23F3N2O4
Molecular Weight436.43 g/mol
Exact Mass436.16
IUPAC Namemethyl 4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate
SMILESCCCc1c(OCCCNc2ccc(C(=O)OC)cc2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H23F3N2O4/c1-3-5-16-18(11-10-17-19(16)31-27-20(17)22(23,24)25)30-13-4-12-26-15-8-6-14(7-9-15)21(28)29-2/h6-11,26H,3-5,12-13H2,1-2H3
InChIKeyGXNXRHJVKLZKAY-UHFFFAOYSA-N
XLogP5.47
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 55.47
H-Bond Donors ≤ 51
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-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate?
The IUPAC name of methyl 4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate (CID 58688787) is methyl 4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate.
What is the SMILES notation for methyl 4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate?
The canonical SMILES for methyl 4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate is CCCc1c(OCCCNc2ccc(C(=O)OC)cc2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of methyl 4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate?
The InChIKey is GXNXRHJVKLZKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O4/c1-3-5-16-18(11-10-17-19(16)31-27-20(17)22(23,24)25)30-13-4-12-26-15-8-6-14(7-9-15)21(28)29-2/h6-11,26H,3-5,12-13H2,1-2H3.
What are the key properties of methyl 4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate?
methyl 4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate has a molecular weight of 436.43 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate is sourced from PubChem (CID 58688787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).