2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one

C19H22F3NO3S — CID 135816663

IUPAC2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
SMILESCCO/N=C(\C)C1=C(O)CC(CCSc2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C19H22F3NO3S/c1-3-26-23-12(2)18-16(24)10-13(11-17(18)25)8-9-27-15-6-4-14(5-7-15)19(20,21)22/h4-7,13,24H,3,8-11H2,1-2H3/b23-12+
InChIKeyDVSUCQGFIWDDME-FSJBWODESA-N
MW401.45 g/mol
LogP5.39
Rot. Bonds7

About 2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one

2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one (PubChem CID 135816663) has the molecular formula C19H22F3NO3S and a molecular weight of 401.45 g/mol. Its IUPAC name is 2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
PubChem CID135816663
Molecular FormulaC19H22F3NO3S
Molecular Weight401.45 g/mol
Exact Mass401.13
IUPAC Name2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
SMILESCCO/N=C(\C)C1=C(O)CC(CCSc2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C19H22F3NO3S/c1-3-26-23-12(2)18-16(24)10-13(11-17(18)25)8-9-27-15-6-4-14(5-7-15)19(20,21)22/h4-7,13,24H,3,8-11H2,1-2H3/b23-12+
InChIKeyDVSUCQGFIWDDME-FSJBWODESA-N
XLogP5.39
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.45
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-[(E)-C-methyl-N-propoxycarbonimidoyl]-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
CID 135618295
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-ethylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
CID 90336576
2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-[2-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]ethyl]cyclohex-2-en-1-one
CID 173400989
[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate
CID 89283627
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
CID 71110136
5-(4-butylsulfanylphenyl)-2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135666733
5-[2-(3,4-dichlorophenyl)sulfanylethyl]-3-hydroxy-2-(2-methoxyiminopropyl)cyclohex-2-en-1-one
CID 173370584
2-(N-ethoxy-C-methylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one
CID 152774320
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-pyridin-4-ylsulfanylethyl)cyclohex-2-en-1-one
CID 71109915
2-(2-ethylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfanylethyl]cyclohex-2-en-1-one
CID 90335576
2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 137143316

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
The IUPAC name of 2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one (CID 135816663) is 2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one is CCO/N=C(\C)C1=C(O)CC(CCSc2ccc(C(F)(F)F)cc2)CC1=O.
What is the InChIKey of 2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
The InChIKey is DVSUCQGFIWDDME-FSJBWODESA-N. The full InChI is InChI=1S/C19H22F3NO3S/c1-3-26-23-12(2)18-16(24)10-13(11-17(18)25)8-9-27-15-6-4-14(5-7-15)19(20,21)22/h4-7,13,24H,3,8-11H2,1-2H3/b23-12+.
What are the key properties of 2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one has a molecular weight of 401.45 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135816663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).