(4Z)-4-[2,3,6-trimethyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]hexa-1,4-dien-2-ol

C21H25F3N2O2 — CID 130284477

IUPAC(4Z)-4-[2,3,6-trimethyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]hexa-1,4-dien-2-ol
SMILESC=C(O)C/C(=C/C)c1c(C)cc(OCc2cc(C(F)(F)F)nn2C)c(C)c1C
InChIInChI=1S/C21H25F3N2O2/c1-7-16(9-13(3)27)20-12(2)8-18(14(4)15(20)5)28-11-17-10-19(21(22,23)24)25-26(17)6/h7-8,10,27H,3,9,11H2,1-2,4-6H3/b16-7-
InChIKeyPWAJEPWZPMORDC-APSNUPSMSA-N
MW394.44 g/mol
LogP5.81
Rot. Bonds6

About (4Z)-4-[2,3,6-trimethyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]hexa-1,4-dien-2-ol

(4Z)-4-[2,3,6-trimethyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]hexa-1,4-dien-2-ol (PubChem CID 130284477) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is (4Z)-4-[2,3,6-trimethyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]hexa-1,4-dien-2-ol.

Molecular Properties

Compound Name(4Z)-4-[2,3,6-trimethyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]hexa-1,4-dien-2-ol
PubChem CID130284477
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name(4Z)-4-[2,3,6-trimethyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]hexa-1,4-dien-2-ol
SMILESC=C(O)C/C(=C/C)c1c(C)cc(OCc2cc(C(F)(F)F)nn2C)c(C)c1C
InChIInChI=1S/C21H25F3N2O2/c1-7-16(9-13(3)27)20-12(2)8-18(14(4)15(20)5)28-11-17-10-19(21(22,23)24)25-26(17)6/h7-8,10,27H,3,9,11H2,1-2,4-6H3/b16-7-
InChIKeyPWAJEPWZPMORDC-APSNUPSMSA-N
XLogP5.81
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.44
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[2,3,6-trimethyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]hexa-1,4-dien-2-ol?
The IUPAC name of (4Z)-4-[2,3,6-trimethyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]hexa-1,4-dien-2-ol (CID 130284477) is (4Z)-4-[2,3,6-trimethyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]hexa-1,4-dien-2-ol.
What is the SMILES notation for (4Z)-4-[2,3,6-trimethyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]hexa-1,4-dien-2-ol?
The canonical SMILES for (4Z)-4-[2,3,6-trimethyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]hexa-1,4-dien-2-ol is C=C(O)C/C(=C/C)c1c(C)cc(OCc2cc(C(F)(F)F)nn2C)c(C)c1C.
What is the InChIKey of (4Z)-4-[2,3,6-trimethyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]hexa-1,4-dien-2-ol?
The InChIKey is PWAJEPWZPMORDC-APSNUPSMSA-N. The full InChI is InChI=1S/C21H25F3N2O2/c1-7-16(9-13(3)27)20-12(2)8-18(14(4)15(20)5)28-11-17-10-19(21(22,23)24)25-26(17)6/h7-8,10,27H,3,9,11H2,1-2,4-6H3/b16-7-.
What are the key properties of (4Z)-4-[2,3,6-trimethyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]hexa-1,4-dien-2-ol?
(4Z)-4-[2,3,6-trimethyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]hexa-1,4-dien-2-ol has a molecular weight of 394.44 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[2,3,6-trimethyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]hexa-1,4-dien-2-ol is sourced from PubChem (CID 130284477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).