1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-(trifluoromethyl)pentan-3-ol

C20H20F3NO4 — CID 154645715

IUPAC1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-(trifluoromethyl)pentan-3-ol
SMILESCCC(O)(CCc1ccc(Oc2nc3ccccc3o2)c(OC)c1)C(F)(F)F
InChIInChI=1S/C20H20F3NO4/c1-3-19(25,20(21,22)23)11-10-13-8-9-16(17(12-13)26-2)28-18-24-14-6-4-5-7-15(14)27-18/h4-9,12,25H,3,10-11H2,1-2H3
InChIKeyPQRDZIUGKFGRCU-UHFFFAOYSA-N
MW395.38 g/mol
LogP5.26
Rot. Bonds7

About 1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-(trifluoromethyl)pentan-3-ol

1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-(trifluoromethyl)pentan-3-ol (PubChem CID 154645715) has the molecular formula C20H20F3NO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-(trifluoromethyl)pentan-3-ol.

Molecular Properties

Compound Name1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-(trifluoromethyl)pentan-3-ol
PubChem CID154645715
Molecular FormulaC20H20F3NO4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Name1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-(trifluoromethyl)pentan-3-ol
SMILESCCC(O)(CCc1ccc(Oc2nc3ccccc3o2)c(OC)c1)C(F)(F)F
InChIInChI=1S/C20H20F3NO4/c1-3-19(25,20(21,22)23)11-10-13-8-9-16(17(12-13)26-2)28-18-24-14-6-4-5-7-15(14)27-18/h4-9,12,25H,3,10-11H2,1-2H3
InChIKeyPQRDZIUGKFGRCU-UHFFFAOYSA-N
XLogP5.26
TPSA64.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.38
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-(trifluoromethyl)pentan-3-ol?
The IUPAC name of 1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-(trifluoromethyl)pentan-3-ol (CID 154645715) is 1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-(trifluoromethyl)pentan-3-ol.
What is the SMILES notation for 1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-(trifluoromethyl)pentan-3-ol?
The canonical SMILES for 1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-(trifluoromethyl)pentan-3-ol is CCC(O)(CCc1ccc(Oc2nc3ccccc3o2)c(OC)c1)C(F)(F)F.
What is the InChIKey of 1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-(trifluoromethyl)pentan-3-ol?
The InChIKey is PQRDZIUGKFGRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4/c1-3-19(25,20(21,22)23)11-10-13-8-9-16(17(12-13)26-2)28-18-24-14-6-4-5-7-15(14)27-18/h4-9,12,25H,3,10-11H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-(trifluoromethyl)pentan-3-ol?
1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-(trifluoromethyl)pentan-3-ol has a molecular weight of 395.38 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzoxazol-2-yloxy)-3-methoxyphenyl]-3-(trifluoromethyl)pentan-3-ol is sourced from PubChem (CID 154645715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).