1-ethyl-3-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea

C23H26F3N3O3 — CID 11270852

IUPAC1-ethyl-3-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
SMILESCCCc1c(OCCCN(CC)C(=O)Nc2ccccc2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C23H26F3N3O3/c1-3-9-17-19(13-12-18-20(17)32-28-21(18)23(24,25)26)31-15-8-14-29(4-2)22(30)27-16-10-6-5-7-11-16/h5-7,10-13H,3-4,8-9,14-15H2,1-2H3,(H,27,30)
InChIKeyCSRWWASYZJMPBW-UHFFFAOYSA-N
MW449.47 g/mol
LogP6.12
Rot. Bonds9

About 1-ethyl-3-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea

1-ethyl-3-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea (PubChem CID 11270852) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is 1-ethyl-3-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea.

Molecular Properties

Compound Name1-ethyl-3-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
PubChem CID11270852
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name1-ethyl-3-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
SMILESCCCc1c(OCCCN(CC)C(=O)Nc2ccccc2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C23H26F3N3O3/c1-3-9-17-19(13-12-18-20(17)32-28-21(18)23(24,25)26)31-15-8-14-29(4-2)22(30)27-16-10-6-5-7-11-16/h5-7,10-13H,3-4,8-9,14-15H2,1-2H3,(H,27,30)
InChIKeyCSRWWASYZJMPBW-UHFFFAOYSA-N
XLogP6.12
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-ethyl-3-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea?
The IUPAC name of 1-ethyl-3-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea (CID 11270852) is 1-ethyl-3-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea.
What is the SMILES notation for 1-ethyl-3-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea?
The canonical SMILES for 1-ethyl-3-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea is CCCc1c(OCCCN(CC)C(=O)Nc2ccccc2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 1-ethyl-3-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea?
The InChIKey is CSRWWASYZJMPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c1-3-9-17-19(13-12-18-20(17)32-28-21(18)23(24,25)26)31-15-8-14-29(4-2)22(30)27-16-10-6-5-7-11-16/h5-7,10-13H,3-4,8-9,14-15H2,1-2H3,(H,27,30).
What are the key properties of 1-ethyl-3-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea?
1-ethyl-3-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea has a molecular weight of 449.47 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea is sourced from PubChem (CID 11270852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).