5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-ol;4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-2,6-dipropylbenzene-1,3-diol

C28H34F6N2O5 — CID 172965388

IUPAC5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-ol;4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-2,6-dipropylbenzene-1,3-diol
SMILESCCCc1cc(/C(=N\O)C(F)(F)F)c(O)c(CCC)c1O.CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1O
InChIInChI=1S/C14H18F3NO3.C14H16F3NO2/c1-3-5-8-7-10(13(18-21)14(15,16)17)12(20)9(6-4-2)11(8)19;1-3-5-8-7-10-12(9(6-4-2)11(8)19)20-18-13(10)14(15,16)17/h7,19-21H,3-6H2,1-2H3;7,19H,3-6H2,1-2H3/b18-13+;
InChIKeyGHHCAVBLTLZLPZ-PUBYZPQMSA-N
MW592.58 g/mol
LogP8.20
Rot. Bonds9

About 5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-ol;4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-2,6-dipropylbenzene-1,3-diol

5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-ol;4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-2,6-dipropylbenzene-1,3-diol (PubChem CID 172965388) has the molecular formula C28H34F6N2O5 and a molecular weight of 592.58 g/mol. Its IUPAC name is 5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-ol;4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-2,6-dipropylbenzene-1,3-diol.

Molecular Properties

Compound Name5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-ol;4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-2,6-dipropylbenzene-1,3-diol
PubChem CID172965388
Molecular FormulaC28H34F6N2O5
Molecular Weight592.58 g/mol
Exact Mass592.24
IUPAC Name5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-ol;4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-2,6-dipropylbenzene-1,3-diol
SMILESCCCc1cc(/C(=N\O)C(F)(F)F)c(O)c(CCC)c1O.CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1O
InChIInChI=1S/C14H18F3NO3.C14H16F3NO2/c1-3-5-8-7-10(13(18-21)14(15,16)17)12(20)9(6-4-2)11(8)19;1-3-5-8-7-10-12(9(6-4-2)11(8)19)20-18-13(10)14(15,16)17/h7,19-21H,3-6H2,1-2H3;7,19H,3-6H2,1-2H3/b18-13+;
InChIKeyGHHCAVBLTLZLPZ-PUBYZPQMSA-N
XLogP8.20
TPSA119.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.58
LogP ≤ 58.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-ol;4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-2,6-dipropylbenzene-1,3-diol?
The IUPAC name of 5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-ol;4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-2,6-dipropylbenzene-1,3-diol (CID 172965388) is 5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-ol;4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-2,6-dipropylbenzene-1,3-diol.
What is the SMILES notation for 5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-ol;4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-2,6-dipropylbenzene-1,3-diol?
The canonical SMILES for 5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-ol;4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-2,6-dipropylbenzene-1,3-diol is CCCc1cc(/C(=N\O)C(F)(F)F)c(O)c(CCC)c1O.CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1O.
What is the InChIKey of 5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-ol;4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-2,6-dipropylbenzene-1,3-diol?
The InChIKey is GHHCAVBLTLZLPZ-PUBYZPQMSA-N. The full InChI is InChI=1S/C14H18F3NO3.C14H16F3NO2/c1-3-5-8-7-10(13(18-21)14(15,16)17)12(20)9(6-4-2)11(8)19;1-3-5-8-7-10-12(9(6-4-2)11(8)19)20-18-13(10)14(15,16)17/h7,19-21H,3-6H2,1-2H3;7,19H,3-6H2,1-2H3/b18-13+;.
What are the key properties of 5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-ol;4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-2,6-dipropylbenzene-1,3-diol?
5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-ol;4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-2,6-dipropylbenzene-1,3-diol has a molecular weight of 592.58 g/mol, XLogP of 8.20, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-ol;4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-2,6-dipropylbenzene-1,3-diol is sourced from PubChem (CID 172965388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).