2-[(2Z,4E)-4-fluorohexa-2,4-dien-3-yl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one

C21H22F4O2S — CID 89283437

IUPAC2-[(2Z,4E)-4-fluorohexa-2,4-dien-3-yl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
SMILESC/C=C(C1=C(O)CC(CCSc2ccc(C(F)(F)F)cc2)CC1=O)\C(F)=C/C
InChIInChI=1S/C21H22F4O2S/c1-3-16(17(22)4-2)20-18(26)11-13(12-19(20)27)9-10-28-15-7-5-14(6-8-15)21(23,24)25/h3-8,13,26H,9-12H2,1-2H3/b16-3+,17-4+
InChIKeyAYEAVMIUCUWMHX-HICUDPMHSA-N
MW414.46 g/mol
LogP6.80
Rot. Bonds6

About 2-[(2Z,4E)-4-fluorohexa-2,4-dien-3-yl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one

2-[(2Z,4E)-4-fluorohexa-2,4-dien-3-yl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one (PubChem CID 89283437) has the molecular formula C21H22F4O2S and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[(2Z,4E)-4-fluorohexa-2,4-dien-3-yl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(2Z,4E)-4-fluorohexa-2,4-dien-3-yl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
PubChem CID89283437
Molecular FormulaC21H22F4O2S
Molecular Weight414.46 g/mol
Exact Mass414.13
IUPAC Name2-[(2Z,4E)-4-fluorohexa-2,4-dien-3-yl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
SMILESC/C=C(C1=C(O)CC(CCSc2ccc(C(F)(F)F)cc2)CC1=O)\C(F)=C/C
InChIInChI=1S/C21H22F4O2S/c1-3-16(17(22)4-2)20-18(26)11-13(12-19(20)27)9-10-28-15-7-5-14(6-8-15)21(23,24)25/h3-8,13,26H,9-12H2,1-2H3/b16-3+,17-4+
InChIKeyAYEAVMIUCUWMHX-HICUDPMHSA-N
XLogP6.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4E)-4-fluorohexa-2,4-dien-3-yl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
The IUPAC name of 2-[(2Z,4E)-4-fluorohexa-2,4-dien-3-yl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one (CID 89283437) is 2-[(2Z,4E)-4-fluorohexa-2,4-dien-3-yl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-[(2Z,4E)-4-fluorohexa-2,4-dien-3-yl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-[(2Z,4E)-4-fluorohexa-2,4-dien-3-yl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one is C/C=C(C1=C(O)CC(CCSc2ccc(C(F)(F)F)cc2)CC1=O)\C(F)=C/C.
What is the InChIKey of 2-[(2Z,4E)-4-fluorohexa-2,4-dien-3-yl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
The InChIKey is AYEAVMIUCUWMHX-HICUDPMHSA-N. The full InChI is InChI=1S/C21H22F4O2S/c1-3-16(17(22)4-2)20-18(26)11-13(12-19(20)27)9-10-28-15-7-5-14(6-8-15)21(23,24)25/h3-8,13,26H,9-12H2,1-2H3/b16-3+,17-4+.
What are the key properties of 2-[(2Z,4E)-4-fluorohexa-2,4-dien-3-yl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
2-[(2Z,4E)-4-fluorohexa-2,4-dien-3-yl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one has a molecular weight of 414.46 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4E)-4-fluorohexa-2,4-dien-3-yl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 89283437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).