1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyridin-2-one

C17H16F3NO5S — CID 14857414

IUPAC1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyridin-2-one
SMILESCC1(C)Oc2ccc(S(=O)(=O)C(F)(F)F)cc2C(n2ccccc2=O)C1O
InChIInChI=1S/C17H16F3NO5S/c1-16(2)15(23)14(21-8-4-3-5-13(21)22)11-9-10(6-7-12(11)26-16)27(24,25)17(18,19)20/h3-9,14-15,23H,1-2H3
InChIKeyMEWRCYKVHBWJSB-UHFFFAOYSA-N
MW403.38 g/mol
LogP2.26
Rot. Bonds2

About 1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyridin-2-one

1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyridin-2-one (PubChem CID 14857414) has the molecular formula C17H16F3NO5S and a molecular weight of 403.38 g/mol. Its IUPAC name is 1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyridin-2-one
PubChem CID14857414
Molecular FormulaC17H16F3NO5S
Molecular Weight403.38 g/mol
Exact Mass403.07
IUPAC Name1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyridin-2-one
SMILESCC1(C)Oc2ccc(S(=O)(=O)C(F)(F)F)cc2C(n2ccccc2=O)C1O
InChIInChI=1S/C17H16F3NO5S/c1-16(2)15(23)14(21-8-4-3-5-13(21)22)11-9-10(6-7-12(11)26-16)27(24,25)17(18,19)20/h3-9,14-15,23H,1-2H3
InChIKeyMEWRCYKVHBWJSB-UHFFFAOYSA-N
XLogP2.26
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyridin-2-one?
The IUPAC name of 1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyridin-2-one (CID 14857414) is 1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyridin-2-one?
The canonical SMILES for 1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyridin-2-one is CC1(C)Oc2ccc(S(=O)(=O)C(F)(F)F)cc2C(n2ccccc2=O)C1O.
What is the InChIKey of 1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyridin-2-one?
The InChIKey is MEWRCYKVHBWJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO5S/c1-16(2)15(23)14(21-8-4-3-5-13(21)22)11-9-10(6-7-12(11)26-16)27(24,25)17(18,19)20/h3-9,14-15,23H,1-2H3.
What are the key properties of 1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyridin-2-one?
1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyridin-2-one has a molecular weight of 403.38 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyridin-2-one is sourced from PubChem (CID 14857414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).