4-[2-[2-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]-4-(2,3-dihydro-1H-1,2,4-triazol-5-yl)phenyl]ethynyl]-3-(trifluoromethyl)phenol

C27H24F3N3O2 — CID 145059595

IUPAC4-[2-[2-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]-4-(2,3-dihydro-1H-1,2,4-triazol-5-yl)phenyl]ethynyl]-3-(trifluoromethyl)phenol
SMILESOc1ccc(C#Cc2ccc(C3=NCNN3)cc2OCC2=C/C=C/CCC\C=C\2)c(C(F)(F)F)c1
InChIInChI=1S/C27H24F3N3O2/c28-27(29,30)24-16-23(34)14-13-20(24)9-10-21-11-12-22(26-31-18-32-33-26)15-25(21)35-17-19-7-5-3-1-2-4-6-8-19/h3,5-8,11-16,32,34H,1-2,4,17-18H2,(H,31,33)/b5-3+,8-6+,19-7+
InChIKeyFTEKHXLSHSTYJT-IWAIMTEDSA-N
MW479.50 g/mol
LogP5.22
Rot. Bonds4

About 4-[2-[2-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]-4-(2,3-dihydro-1H-1,2,4-triazol-5-yl)phenyl]ethynyl]-3-(trifluoromethyl)phenol

4-[2-[2-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]-4-(2,3-dihydro-1H-1,2,4-triazol-5-yl)phenyl]ethynyl]-3-(trifluoromethyl)phenol (PubChem CID 145059595) has the molecular formula C27H24F3N3O2 and a molecular weight of 479.50 g/mol. Its IUPAC name is 4-[2-[2-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]-4-(2,3-dihydro-1H-1,2,4-triazol-5-yl)phenyl]ethynyl]-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-[2-[2-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]-4-(2,3-dihydro-1H-1,2,4-triazol-5-yl)phenyl]ethynyl]-3-(trifluoromethyl)phenol
PubChem CID145059595
Molecular FormulaC27H24F3N3O2
Molecular Weight479.50 g/mol
Exact Mass479.18
IUPAC Name4-[2-[2-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]-4-(2,3-dihydro-1H-1,2,4-triazol-5-yl)phenyl]ethynyl]-3-(trifluoromethyl)phenol
SMILESOc1ccc(C#Cc2ccc(C3=NCNN3)cc2OCC2=C/C=C/CCC\C=C\2)c(C(F)(F)F)c1
InChIInChI=1S/C27H24F3N3O2/c28-27(29,30)24-16-23(34)14-13-20(24)9-10-21-11-12-22(26-31-18-32-33-26)15-25(21)35-17-19-7-5-3-1-2-4-6-8-19/h3,5-8,11-16,32,34H,1-2,4,17-18H2,(H,31,33)/b5-3+,8-6+,19-7+
InChIKeyFTEKHXLSHSTYJT-IWAIMTEDSA-N
XLogP5.22
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]-4-(2,3-dihydro-1H-1,2,4-triazol-5-yl)phenyl]ethynyl]-3-(trifluoromethyl)phenol?
The IUPAC name of 4-[2-[2-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]-4-(2,3-dihydro-1H-1,2,4-triazol-5-yl)phenyl]ethynyl]-3-(trifluoromethyl)phenol (CID 145059595) is 4-[2-[2-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]-4-(2,3-dihydro-1H-1,2,4-triazol-5-yl)phenyl]ethynyl]-3-(trifluoromethyl)phenol.
What is the SMILES notation for 4-[2-[2-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]-4-(2,3-dihydro-1H-1,2,4-triazol-5-yl)phenyl]ethynyl]-3-(trifluoromethyl)phenol?
The canonical SMILES for 4-[2-[2-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]-4-(2,3-dihydro-1H-1,2,4-triazol-5-yl)phenyl]ethynyl]-3-(trifluoromethyl)phenol is Oc1ccc(C#Cc2ccc(C3=NCNN3)cc2OCC2=C/C=C/CCC\C=C\2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2-[2-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]-4-(2,3-dihydro-1H-1,2,4-triazol-5-yl)phenyl]ethynyl]-3-(trifluoromethyl)phenol?
The InChIKey is FTEKHXLSHSTYJT-IWAIMTEDSA-N. The full InChI is InChI=1S/C27H24F3N3O2/c28-27(29,30)24-16-23(34)14-13-20(24)9-10-21-11-12-22(26-31-18-32-33-26)15-25(21)35-17-19-7-5-3-1-2-4-6-8-19/h3,5-8,11-16,32,34H,1-2,4,17-18H2,(H,31,33)/b5-3+,8-6+,19-7+.
What are the key properties of 4-[2-[2-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]-4-(2,3-dihydro-1H-1,2,4-triazol-5-yl)phenyl]ethynyl]-3-(trifluoromethyl)phenol?
4-[2-[2-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]-4-(2,3-dihydro-1H-1,2,4-triazol-5-yl)phenyl]ethynyl]-3-(trifluoromethyl)phenol has a molecular weight of 479.50 g/mol, XLogP of 5.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]-4-(2,3-dihydro-1H-1,2,4-triazol-5-yl)phenyl]ethynyl]-3-(trifluoromethyl)phenol is sourced from PubChem (CID 145059595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).