2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]cyclohex-2-en-1-one

C27H35NO3S — CID 90335569

IUPAC2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)(C)CS(=O)c2ccc(C)cn2)CC1=O
InChIInChI=1S/C27H35NO3S/c1-7-19-11-18(4)12-20(8-2)25(19)26-22(29)13-21(14-23(26)30)27(5,6)16-32(31)24-10-9-17(3)15-28-24/h9-12,15,21,29H,7-8,13-14,16H2,1-6H3
InChIKeyTXKWSYUQTKEGSL-UHFFFAOYSA-N
MW453.65 g/mol
LogP5.91
Rot. Bonds7

About 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]cyclohex-2-en-1-one

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]cyclohex-2-en-1-one (PubChem CID 90335569) has the molecular formula C27H35NO3S and a molecular weight of 453.65 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]cyclohex-2-en-1-one
PubChem CID90335569
Molecular FormulaC27H35NO3S
Molecular Weight453.65 g/mol
Exact Mass453.23
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)(C)CS(=O)c2ccc(C)cn2)CC1=O
InChIInChI=1S/C27H35NO3S/c1-7-19-11-18(4)12-20(8-2)25(19)26-22(29)13-21(14-23(26)30)27(5,6)16-32(31)24-10-9-17(3)15-28-24/h9-12,15,21,29H,7-8,13-14,16H2,1-6H3
InChIKeyTXKWSYUQTKEGSL-UHFFFAOYSA-N
XLogP5.91
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.65
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]cyclohex-2-en-1-one?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]cyclohex-2-en-1-one (CID 90335569) is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]cyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)(C)CS(=O)c2ccc(C)cn2)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]cyclohex-2-en-1-one?
The InChIKey is TXKWSYUQTKEGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO3S/c1-7-19-11-18(4)12-20(8-2)25(19)26-22(29)13-21(14-23(26)30)27(5,6)16-32(31)24-10-9-17(3)15-28-24/h9-12,15,21,29H,7-8,13-14,16H2,1-6H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]cyclohex-2-en-1-one?
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]cyclohex-2-en-1-one has a molecular weight of 453.65 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 90335569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).