[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate

C30H33F3O4S — CID 89283627

IUPAC[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)OC1=C(c2c(CC)cc(C)cc2CC)C(=O)CC(CCSc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C30H33F3O4S/c1-5-13-36-29(35)37-26-18-20(12-14-38-24-10-8-23(9-11-24)30(31,32)33)17-25(34)28(26)27-21(6-2)15-19(4)16-22(27)7-3/h5,8-11,15-16,20H,1,6-7,12-14,17-18H2,2-4H3
InChIKeyBZZPHRZPGNKFMZ-UHFFFAOYSA-N
MW546.65 g/mol
LogP8.35
Rot. Bonds10

About [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate

[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate (PubChem CID 89283627) has the molecular formula C30H33F3O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate
PubChem CID89283627
Molecular FormulaC30H33F3O4S
Molecular Weight546.65 g/mol
Exact Mass546.21
IUPAC Name[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)OC1=C(c2c(CC)cc(C)cc2CC)C(=O)CC(CCSc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C30H33F3O4S/c1-5-13-36-29(35)37-26-18-20(12-14-38-24-10-8-23(9-11-24)30(31,32)33)17-25(34)28(26)27-21(6-2)15-19(4)16-22(27)7-3/h5,8-11,15-16,20H,1,6-7,12-14,17-18H2,2-4H3
InChIKeyBZZPHRZPGNKFMZ-UHFFFAOYSA-N
XLogP8.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-diethyl-4-methylphenyl)-3-[hydroxy(prop-2-enoxy)methoxy]-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one
CID 123277048
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
CID 71110136
5-[2-(4-aminophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one
CID 89283305
2-(2,6-diethyl-4-methylphenyl)-3-(3-methyloxiran-2-yl)oxy-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one
CID 123654346
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-pyridin-4-ylsulfanylethyl)cyclohex-2-en-1-one
CID 71109915
5-[2-(4-bromophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one
CID 71109754
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]cyclohex-2-en-1-one
CID 71109906
2-(2-ethylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
CID 90336576
2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
CID 135816663
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-propylcyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-propylcyclohexen-1-yl] acetate
CID 158886871
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
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]cyclohex-2-en-1-one
CID 71109732

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate?
The IUPAC name of [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate (CID 89283627) is [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate.
What is the SMILES notation for [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate?
The canonical SMILES for [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate is C=CCOC(=O)OC1=C(c2c(CC)cc(C)cc2CC)C(=O)CC(CCSc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate?
The InChIKey is BZZPHRZPGNKFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3O4S/c1-5-13-36-29(35)37-26-18-20(12-14-38-24-10-8-23(9-11-24)30(31,32)33)17-25(34)28(26)27-21(6-2)15-19(4)16-22(27)7-3/h5,8-11,15-16,20H,1,6-7,12-14,17-18H2,2-4H3.
What are the key properties of [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate?
[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate has a molecular weight of 546.65 g/mol, XLogP of 8.35, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate is sourced from PubChem (CID 89283627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).