2-propan-2-yloxy-3-[2-[2-propoxy-4-(trifluoromethyl)benzoyl]-3H-1,2-benzoxazol-5-yl]propanoic acid

C24H26F3NO6 — CID 142176176

IUPAC2-propan-2-yloxy-3-[2-[2-propoxy-4-(trifluoromethyl)benzoyl]-3H-1,2-benzoxazol-5-yl]propanoic acid
SMILESCCCOc1cc(C(F)(F)F)ccc1C(=O)N1Cc2cc(CC(OC(C)C)C(=O)O)ccc2O1
InChIInChI=1S/C24H26F3NO6/c1-4-9-32-20-12-17(24(25,26)27)6-7-18(20)22(29)28-13-16-10-15(5-8-19(16)34-28)11-21(23(30)31)33-14(2)3/h5-8,10,12,14,21H,4,9,11,13H2,1-3H3,(H,30,31)
InChIKeySTYWWWAEDNUTPF-UHFFFAOYSA-N
MW481.47 g/mol
LogP4.86
Rot. Bonds9

About 2-propan-2-yloxy-3-[2-[2-propoxy-4-(trifluoromethyl)benzoyl]-3H-1,2-benzoxazol-5-yl]propanoic acid

2-propan-2-yloxy-3-[2-[2-propoxy-4-(trifluoromethyl)benzoyl]-3H-1,2-benzoxazol-5-yl]propanoic acid (PubChem CID 142176176) has the molecular formula C24H26F3NO6 and a molecular weight of 481.47 g/mol. Its IUPAC name is 2-propan-2-yloxy-3-[2-[2-propoxy-4-(trifluoromethyl)benzoyl]-3H-1,2-benzoxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-propan-2-yloxy-3-[2-[2-propoxy-4-(trifluoromethyl)benzoyl]-3H-1,2-benzoxazol-5-yl]propanoic acid
PubChem CID142176176
Molecular FormulaC24H26F3NO6
Molecular Weight481.47 g/mol
Exact Mass481.17
IUPAC Name2-propan-2-yloxy-3-[2-[2-propoxy-4-(trifluoromethyl)benzoyl]-3H-1,2-benzoxazol-5-yl]propanoic acid
SMILESCCCOc1cc(C(F)(F)F)ccc1C(=O)N1Cc2cc(CC(OC(C)C)C(=O)O)ccc2O1
InChIInChI=1S/C24H26F3NO6/c1-4-9-32-20-12-17(24(25,26)27)6-7-18(20)22(29)28-13-16-10-15(5-8-19(16)34-28)11-21(23(30)31)33-14(2)3/h5-8,10,12,14,21H,4,9,11,13H2,1-3H3,(H,30,31)
InChIKeySTYWWWAEDNUTPF-UHFFFAOYSA-N
XLogP4.86
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-3-[2-[2-propoxy-4-(trifluoromethyl)benzoyl]-3H-1,2-benzoxazol-5-yl]propanoic acid?
The IUPAC name of 2-propan-2-yloxy-3-[2-[2-propoxy-4-(trifluoromethyl)benzoyl]-3H-1,2-benzoxazol-5-yl]propanoic acid (CID 142176176) is 2-propan-2-yloxy-3-[2-[2-propoxy-4-(trifluoromethyl)benzoyl]-3H-1,2-benzoxazol-5-yl]propanoic acid.
What is the SMILES notation for 2-propan-2-yloxy-3-[2-[2-propoxy-4-(trifluoromethyl)benzoyl]-3H-1,2-benzoxazol-5-yl]propanoic acid?
The canonical SMILES for 2-propan-2-yloxy-3-[2-[2-propoxy-4-(trifluoromethyl)benzoyl]-3H-1,2-benzoxazol-5-yl]propanoic acid is CCCOc1cc(C(F)(F)F)ccc1C(=O)N1Cc2cc(CC(OC(C)C)C(=O)O)ccc2O1.
What is the InChIKey of 2-propan-2-yloxy-3-[2-[2-propoxy-4-(trifluoromethyl)benzoyl]-3H-1,2-benzoxazol-5-yl]propanoic acid?
The InChIKey is STYWWWAEDNUTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO6/c1-4-9-32-20-12-17(24(25,26)27)6-7-18(20)22(29)28-13-16-10-15(5-8-19(16)34-28)11-21(23(30)31)33-14(2)3/h5-8,10,12,14,21H,4,9,11,13H2,1-3H3,(H,30,31).
What are the key properties of 2-propan-2-yloxy-3-[2-[2-propoxy-4-(trifluoromethyl)benzoyl]-3H-1,2-benzoxazol-5-yl]propanoic acid?
2-propan-2-yloxy-3-[2-[2-propoxy-4-(trifluoromethyl)benzoyl]-3H-1,2-benzoxazol-5-yl]propanoic acid has a molecular weight of 481.47 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-3-[2-[2-propoxy-4-(trifluoromethyl)benzoyl]-3H-1,2-benzoxazol-5-yl]propanoic acid is sourced from PubChem (CID 142176176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).