ethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate

C21H25NO6S — CID 170987161

IUPACethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate
SMILESCCOC(=O)C(C)(CCc1ccc(-c2ccccc2)nc1OC(C)=O)S(C)(=O)=O
InChIInChI=1S/C21H25NO6S/c1-5-27-20(24)21(3,29(4,25)26)14-13-17-11-12-18(16-9-7-6-8-10-16)22-19(17)28-15(2)23/h6-12H,5,13-14H2,1-4H3
InChIKeyBRVISERLJONFLU-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.97
Rot. Bonds8

About ethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate

ethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate (PubChem CID 170987161) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is ethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate.

Molecular Properties

Compound Nameethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate
PubChem CID170987161
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Nameethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate
SMILESCCOC(=O)C(C)(CCc1ccc(-c2ccccc2)nc1OC(C)=O)S(C)(=O)=O
InChIInChI=1S/C21H25NO6S/c1-5-27-20(24)21(3,29(4,25)26)14-13-17-11-12-18(16-9-7-6-8-10-16)22-19(17)28-15(2)23/h6-12H,5,13-14H2,1-4H3
InChIKeyBRVISERLJONFLU-UHFFFAOYSA-N
XLogP2.97
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate?
The IUPAC name of ethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate (CID 170987161) is ethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate.
What is the SMILES notation for ethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate?
The canonical SMILES for ethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate is CCOC(=O)C(C)(CCc1ccc(-c2ccccc2)nc1OC(C)=O)S(C)(=O)=O.
What is the InChIKey of ethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate?
The InChIKey is BRVISERLJONFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-5-27-20(24)21(3,29(4,25)26)14-13-17-11-12-18(16-9-7-6-8-10-16)22-19(17)28-15(2)23/h6-12H,5,13-14H2,1-4H3.
What are the key properties of ethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate?
ethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate has a molecular weight of 419.50 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate is sourced from PubChem (CID 170987161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).