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

C24H26BrF3N2O4 — CID 58688784

IUPACethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate
SMILESCCCc1c(OCCCN(C)c2ccc(C(=O)OCC)c(Br)c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C24H26BrF3N2O4/c1-4-7-17-20(11-10-18-21(17)34-29-22(18)24(26,27)28)33-13-6-12-30(3)15-8-9-16(19(25)14-15)23(31)32-5-2/h8-11,14H,4-7,12-13H2,1-3H3
InChIKeyMPHAULAKODITKM-UHFFFAOYSA-N
MW543.38 g/mol
LogP6.64
Rot. Bonds10

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

ethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate (PubChem CID 58688784) has the molecular formula C24H26BrF3N2O4 and a molecular weight of 543.38 g/mol. Its IUPAC name is ethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate
PubChem CID58688784
Molecular FormulaC24H26BrF3N2O4
Molecular Weight543.38 g/mol
Exact Mass542.10
IUPAC Nameethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate
SMILESCCCc1c(OCCCN(C)c2ccc(C(=O)OCC)c(Br)c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C24H26BrF3N2O4/c1-4-7-17-20(11-10-18-21(17)34-29-22(18)24(26,27)28)33-13-6-12-30(3)15-8-9-16(19(25)14-15)23(31)32-5-2/h8-11,14H,4-7,12-13H2,1-3H3
InChIKeyMPHAULAKODITKM-UHFFFAOYSA-N
XLogP6.64
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.38
LogP ≤ 56.64
H-Bond Donors ≤ 50
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-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate?
The IUPAC name of ethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate (CID 58688784) is ethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate.
What is the SMILES notation for ethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate?
The canonical SMILES for ethyl 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)OCC)c(Br)c2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of ethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate?
The InChIKey is MPHAULAKODITKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrF3N2O4/c1-4-7-17-20(11-10-18-21(17)34-29-22(18)24(26,27)28)33-13-6-12-30(3)15-8-9-16(19(25)14-15)23(31)32-5-2/h8-11,14H,4-7,12-13H2,1-3H3.
What are the key properties of ethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate?
ethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate has a molecular weight of 543.38 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate is sourced from PubChem (CID 58688784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).