2-(2-ethylphenyl)-3-methoxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one

C24H26F3NO2S — CID 163972706

IUPAC2-(2-ethylphenyl)-3-methoxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one
SMILESCCc1ccccc1C1=C(OC)CC(C(C)CSc2ccc(C(F)(F)F)cn2)CC1=O
InChIInChI=1S/C24H26F3NO2S/c1-4-16-7-5-6-8-19(16)23-20(29)11-17(12-21(23)30-3)15(2)14-31-22-10-9-18(13-28-22)24(25,26)27/h5-10,13,15,17H,4,11-12,14H2,1-3H3
InChIKeySRKRJMSKIOJANP-UHFFFAOYSA-N
MW449.54 g/mol
LogP6.43
Rot. Bonds7

About 2-(2-ethylphenyl)-3-methoxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one

2-(2-ethylphenyl)-3-methoxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one (PubChem CID 163972706) has the molecular formula C24H26F3NO2S and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-(2-ethylphenyl)-3-methoxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2-ethylphenyl)-3-methoxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one
PubChem CID163972706
Molecular FormulaC24H26F3NO2S
Molecular Weight449.54 g/mol
Exact Mass449.16
IUPAC Name2-(2-ethylphenyl)-3-methoxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one
SMILESCCc1ccccc1C1=C(OC)CC(C(C)CSc2ccc(C(F)(F)F)cn2)CC1=O
InChIInChI=1S/C24H26F3NO2S/c1-4-16-7-5-6-8-19(16)23-20(29)11-17(12-21(23)30-3)15(2)14-31-22-10-9-18(13-28-22)24(25,26)27/h5-10,13,15,17H,4,11-12,14H2,1-3H3
InChIKeySRKRJMSKIOJANP-UHFFFAOYSA-N
XLogP6.43
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.54
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylphenyl)-3-methoxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one?
The IUPAC name of 2-(2-ethylphenyl)-3-methoxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one (CID 163972706) is 2-(2-ethylphenyl)-3-methoxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(2-ethylphenyl)-3-methoxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(2-ethylphenyl)-3-methoxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one is CCc1ccccc1C1=C(OC)CC(C(C)CSc2ccc(C(F)(F)F)cn2)CC1=O.
What is the InChIKey of 2-(2-ethylphenyl)-3-methoxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one?
The InChIKey is SRKRJMSKIOJANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO2S/c1-4-16-7-5-6-8-19(16)23-20(29)11-17(12-21(23)30-3)15(2)14-31-22-10-9-18(13-28-22)24(25,26)27/h5-10,13,15,17H,4,11-12,14H2,1-3H3.
What are the key properties of 2-(2-ethylphenyl)-3-methoxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one?
2-(2-ethylphenyl)-3-methoxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one has a molecular weight of 449.54 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylphenyl)-3-methoxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 163972706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).