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

C22H22BrF3N2O4 — CID 11562597

IUPAC2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid
SMILESCCCc1c(OCCCN(C)c2ccc(C(=O)O)c(Br)c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H22BrF3N2O4/c1-3-5-15-18(9-8-16-19(15)32-27-20(16)22(24,25)26)31-11-4-10-28(2)13-6-7-14(21(29)30)17(23)12-13/h6-9,12H,3-5,10-11H2,1-2H3,(H,29,30)
InChIKeyOPWYZGOPDDXPSJ-UHFFFAOYSA-N
MW515.33 g/mol
LogP6.17
Rot. Bonds9

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

2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid (PubChem CID 11562597) has the molecular formula C22H22BrF3N2O4 and a molecular weight of 515.33 g/mol. Its IUPAC name is 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid
PubChem CID11562597
Molecular FormulaC22H22BrF3N2O4
Molecular Weight515.33 g/mol
Exact Mass514.07
IUPAC Name2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid
SMILESCCCc1c(OCCCN(C)c2ccc(C(=O)O)c(Br)c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H22BrF3N2O4/c1-3-5-15-18(9-8-16-19(15)32-27-20(16)22(24,25)26)31-11-4-10-28(2)13-6-7-14(21(29)30)17(23)12-13/h6-9,12H,3-5,10-11H2,1-2H3,(H,29,30)
InChIKeyOPWYZGOPDDXPSJ-UHFFFAOYSA-N
XLogP6.17
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.33
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid?
The IUPAC name of 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid (CID 11562597) is 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid.
What is the SMILES notation for 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid?
The canonical SMILES for 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid is CCCc1c(OCCCN(C)c2ccc(C(=O)O)c(Br)c2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid?
The InChIKey is OPWYZGOPDDXPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF3N2O4/c1-3-5-15-18(9-8-16-19(15)32-27-20(16)22(24,25)26)31-11-4-10-28(2)13-6-7-14(21(29)30)17(23)12-13/h6-9,12H,3-5,10-11H2,1-2H3,(H,29,30).
What are the key properties of 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid?
2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid has a molecular weight of 515.33 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid is sourced from PubChem (CID 11562597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).