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

C23H25F3N2O5 — CID 58688808

IUPACmethyl 2-methoxy-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate
SMILESCCCc1c(OCCCNc2ccc(C(=O)OC)c(OC)c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C23H25F3N2O5/c1-4-6-15-18(10-9-17-20(15)33-28-21(17)23(24,25)26)32-12-5-11-27-14-7-8-16(22(29)31-3)19(13-14)30-2/h7-10,13,27H,4-6,11-12H2,1-3H3
InChIKeyNLCCFMQVGRIJKT-UHFFFAOYSA-N
MW466.46 g/mol
LogP5.48
Rot. Bonds10

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

methyl 2-methoxy-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate (PubChem CID 58688808) has the molecular formula C23H25F3N2O5 and a molecular weight of 466.46 g/mol. Its IUPAC name is methyl 2-methoxy-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate
PubChem CID58688808
Molecular FormulaC23H25F3N2O5
Molecular Weight466.46 g/mol
Exact Mass466.17
IUPAC Namemethyl 2-methoxy-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate
SMILESCCCc1c(OCCCNc2ccc(C(=O)OC)c(OC)c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C23H25F3N2O5/c1-4-6-15-18(10-9-17-20(15)33-28-21(17)23(24,25)26)32-12-5-11-27-14-7-8-16(22(29)31-3)19(13-14)30-2/h7-10,13,27H,4-6,11-12H2,1-3H3
InChIKeyNLCCFMQVGRIJKT-UHFFFAOYSA-N
XLogP5.48
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-methoxy-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate?
The IUPAC name of methyl 2-methoxy-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate (CID 58688808) is methyl 2-methoxy-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate.
What is the SMILES notation for methyl 2-methoxy-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate?
The canonical SMILES for methyl 2-methoxy-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate is CCCc1c(OCCCNc2ccc(C(=O)OC)c(OC)c2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of methyl 2-methoxy-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate?
The InChIKey is NLCCFMQVGRIJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O5/c1-4-6-15-18(10-9-17-20(15)33-28-21(17)23(24,25)26)32-12-5-11-27-14-7-8-16(22(29)31-3)19(13-14)30-2/h7-10,13,27H,4-6,11-12H2,1-3H3.
What are the key properties of methyl 2-methoxy-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate?
methyl 2-methoxy-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate has a molecular weight of 466.46 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate is sourced from PubChem (CID 58688808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).