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

C23H24BrF3N2O4 — CID 71176280

IUPACmethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate
SMILESCCCc1c(OCCCN(C)c2ccc(C(=O)OC)c(Br)c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C23H24BrF3N2O4/c1-4-6-16-19(10-9-17-20(16)33-28-21(17)23(25,26)27)32-12-5-11-29(2)14-7-8-15(18(24)13-14)22(30)31-3/h7-10,13H,4-6,11-12H2,1-3H3
InChIKeyQADZRBCGWDGFET-UHFFFAOYSA-N
MW529.35 g/mol
LogP6.25
Rot. Bonds9

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

methyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate (PubChem CID 71176280) has the molecular formula C23H24BrF3N2O4 and a molecular weight of 529.35 g/mol. Its IUPAC name is methyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate
PubChem CID71176280
Molecular FormulaC23H24BrF3N2O4
Molecular Weight529.35 g/mol
Exact Mass528.09
IUPAC Namemethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate
SMILESCCCc1c(OCCCN(C)c2ccc(C(=O)OC)c(Br)c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C23H24BrF3N2O4/c1-4-6-16-19(10-9-17-20(16)33-28-21(17)23(25,26)27)32-12-5-11-29(2)14-7-8-15(18(24)13-14)22(30)31-3/h7-10,13H,4-6,11-12H2,1-3H3
InChIKeyQADZRBCGWDGFET-UHFFFAOYSA-N
XLogP6.25
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.35
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate?
The IUPAC name of methyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate (CID 71176280) is methyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate.
What is the SMILES notation for methyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate?
The canonical SMILES for methyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate is CCCc1c(OCCCN(C)c2ccc(C(=O)OC)c(Br)c2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of methyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate?
The InChIKey is QADZRBCGWDGFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrF3N2O4/c1-4-6-16-19(10-9-17-20(16)33-28-21(17)23(25,26)27)32-12-5-11-29(2)14-7-8-15(18(24)13-14)22(30)31-3/h7-10,13H,4-6,11-12H2,1-3H3.
What are the key properties of methyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate?
methyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate has a molecular weight of 529.35 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate is sourced from PubChem (CID 71176280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).