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

C23H24BrF3N2O4 — CID 58688780

IUPACethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate
SMILESCCCc1c(OCCCNc2ccc(C(=O)OCC)c(Br)c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C23H24BrF3N2O4/c1-3-6-16-19(10-9-17-20(16)33-29-21(17)23(25,26)27)32-12-5-11-28-14-7-8-15(18(24)13-14)22(30)31-4-2/h7-10,13,28H,3-6,11-12H2,1-2H3
InChIKeyDXYMFBVTQGCWLE-UHFFFAOYSA-N
MW529.35 g/mol
LogP6.62
Rot. Bonds10

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

ethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate (PubChem CID 58688780) has the molecular formula C23H24BrF3N2O4 and a molecular weight of 529.35 g/mol. Its IUPAC name is ethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate
PubChem CID58688780
Molecular FormulaC23H24BrF3N2O4
Molecular Weight529.35 g/mol
Exact Mass528.09
IUPAC Nameethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate
SMILESCCCc1c(OCCCNc2ccc(C(=O)OCC)c(Br)c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C23H24BrF3N2O4/c1-3-6-16-19(10-9-17-20(16)33-29-21(17)23(25,26)27)32-12-5-11-28-14-7-8-15(18(24)13-14)22(30)31-4-2/h7-10,13,28H,3-6,11-12H2,1-2H3
InChIKeyDXYMFBVTQGCWLE-UHFFFAOYSA-N
XLogP6.62
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.35
LogP ≤ 56.62
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 ethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate?
The IUPAC name of ethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate (CID 58688780) is ethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate.
What is the SMILES notation for ethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate?
The canonical SMILES for ethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate is CCCc1c(OCCCNc2ccc(C(=O)OCC)c(Br)c2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of ethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate?
The InChIKey is DXYMFBVTQGCWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrF3N2O4/c1-3-6-16-19(10-9-17-20(16)33-29-21(17)23(25,26)27)32-12-5-11-28-14-7-8-15(18(24)13-14)22(30)31-4-2/h7-10,13,28H,3-6,11-12H2,1-2H3.
What are the key properties of ethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate?
ethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate has a molecular weight of 529.35 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate is sourced from PubChem (CID 58688780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).