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

C20H24F3NO3S — CID 135618295

IUPAC3-hydroxy-2-[(E)-C-methyl-N-propoxycarbonimidoyl]-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
SMILESCCCO/N=C(\C)C1=C(O)CC(CCSc2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C20H24F3NO3S/c1-3-9-27-24-13(2)19-17(25)11-14(12-18(19)26)8-10-28-16-6-4-15(5-7-16)20(21,22)23/h4-7,14,25H,3,8-12H2,1-2H3/b24-13+
InChIKeyMFYJELVZXXLNER-ZMOGYAJESA-N
MW415.48 g/mol
LogP5.78
Rot. Bonds8

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

3-hydroxy-2-[(E)-C-methyl-N-propoxycarbonimidoyl]-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one (PubChem CID 135618295) has the molecular formula C20H24F3NO3S and a molecular weight of 415.48 g/mol. Its IUPAC name is 3-hydroxy-2-[(E)-C-methyl-N-propoxycarbonimidoyl]-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(E)-C-methyl-N-propoxycarbonimidoyl]-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
PubChem CID135618295
Molecular FormulaC20H24F3NO3S
Molecular Weight415.48 g/mol
Exact Mass415.14
IUPAC Name3-hydroxy-2-[(E)-C-methyl-N-propoxycarbonimidoyl]-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
SMILESCCCO/N=C(\C)C1=C(O)CC(CCSc2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C20H24F3NO3S/c1-3-9-27-24-13(2)19-17(25)11-14(12-18(19)26)8-10-28-16-6-4-15(5-7-16)20(21,22)23/h4-7,14,25H,3,8-12H2,1-2H3/b24-13+
InChIKeyMFYJELVZXXLNER-ZMOGYAJESA-N
XLogP5.78
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.48
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
CID 135816663
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-hydroxy-5-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
CID 71110136
[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate
CID 89283627
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-(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
1-heptylsulfanyl-4-(trifluoromethyl)benzene
CID 167002826
2-(N-ethoxy-C-methylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one
CID 152774320

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(E)-C-methyl-N-propoxycarbonimidoyl]-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(E)-C-methyl-N-propoxycarbonimidoyl]-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one (CID 135618295) is 3-hydroxy-2-[(E)-C-methyl-N-propoxycarbonimidoyl]-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(E)-C-methyl-N-propoxycarbonimidoyl]-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(E)-C-methyl-N-propoxycarbonimidoyl]-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one is CCCO/N=C(\C)C1=C(O)CC(CCSc2ccc(C(F)(F)F)cc2)CC1=O.
What is the InChIKey of 3-hydroxy-2-[(E)-C-methyl-N-propoxycarbonimidoyl]-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
The InChIKey is MFYJELVZXXLNER-ZMOGYAJESA-N. The full InChI is InChI=1S/C20H24F3NO3S/c1-3-9-27-24-13(2)19-17(25)11-14(12-18(19)26)8-10-28-16-6-4-15(5-7-16)20(21,22)23/h4-7,14,25H,3,8-12H2,1-2H3/b24-13+.
What are the key properties of 3-hydroxy-2-[(E)-C-methyl-N-propoxycarbonimidoyl]-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
3-hydroxy-2-[(E)-C-methyl-N-propoxycarbonimidoyl]-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one has a molecular weight of 415.48 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(E)-C-methyl-N-propoxycarbonimidoyl]-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135618295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).