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

C22H23F3N2O4 — CID 11697813

IUPAC4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid
SMILESCCCc1c(OCCCN(C)c2ccc(C(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H23F3N2O4/c1-3-5-16-18(11-10-17-19(16)31-26-20(17)22(23,24)25)30-13-4-12-27(2)15-8-6-14(7-9-15)21(28)29/h6-11H,3-5,12-13H2,1-2H3,(H,28,29)
InChIKeyPNGBFYGVOOVAIY-UHFFFAOYSA-N
MW436.43 g/mol
LogP5.40
Rot. Bonds9

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

4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid (PubChem CID 11697813) has the molecular formula C22H23F3N2O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid
PubChem CID11697813
Molecular FormulaC22H23F3N2O4
Molecular Weight436.43 g/mol
Exact Mass436.16
IUPAC Name4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid
SMILESCCCc1c(OCCCN(C)c2ccc(C(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H23F3N2O4/c1-3-5-16-18(11-10-17-19(16)31-26-20(17)22(23,24)25)30-13-4-12-27(2)15-8-6-14(7-9-15)21(28)29/h6-11H,3-5,12-13H2,1-2H3,(H,28,29)
InChIKeyPNGBFYGVOOVAIY-UHFFFAOYSA-N
XLogP5.40
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 55.40
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 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid?
The IUPAC name of 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid (CID 11697813) is 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid.
What is the SMILES notation for 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid?
The canonical SMILES for 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)cc2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid?
The InChIKey is PNGBFYGVOOVAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O4/c1-3-5-16-18(11-10-17-19(16)31-26-20(17)22(23,24)25)30-13-4-12-27(2)15-8-6-14(7-9-15)21(28)29/h6-11H,3-5,12-13H2,1-2H3,(H,28,29).
What are the key properties of 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid?
4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid has a molecular weight of 436.43 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid is sourced from PubChem (CID 11697813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).