2,2-dimethyl-5-(5-methylsulfonyl-2-pyridinyl)-4-phenylmethoxyfuran-3-one

C19H19NO5S — CID 141406059

IUPAC2,2-dimethyl-5-(5-methylsulfonyl-2-pyridinyl)-4-phenylmethoxyfuran-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cn2)=C(OCc2ccccc2)C1=O
InChIInChI=1S/C19H19NO5S/c1-19(2)18(21)17(24-12-13-7-5-4-6-8-13)16(25-19)15-10-9-14(11-20-15)26(3,22)23/h4-11H,12H2,1-3H3
InChIKeyCQESRNDLRAGQAP-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.75
Rot. Bonds5

About 2,2-dimethyl-5-(5-methylsulfonyl-2-pyridinyl)-4-phenylmethoxyfuran-3-one

2,2-dimethyl-5-(5-methylsulfonyl-2-pyridinyl)-4-phenylmethoxyfuran-3-one (PubChem CID 141406059) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2,2-dimethyl-5-(5-methylsulfonyl-2-pyridinyl)-4-phenylmethoxyfuran-3-one.

Molecular Properties

Compound Name2,2-dimethyl-5-(5-methylsulfonyl-2-pyridinyl)-4-phenylmethoxyfuran-3-one
PubChem CID141406059
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name2,2-dimethyl-5-(5-methylsulfonyl-2-pyridinyl)-4-phenylmethoxyfuran-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cn2)=C(OCc2ccccc2)C1=O
InChIInChI=1S/C19H19NO5S/c1-19(2)18(21)17(24-12-13-7-5-4-6-8-13)16(25-19)15-10-9-14(11-20-15)26(3,22)23/h4-11H,12H2,1-3H3
InChIKeyCQESRNDLRAGQAP-UHFFFAOYSA-N
XLogP2.75
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(5-methylsulfonyl-2-pyridinyl)-4-phenylmethoxyfuran-3-one?
The IUPAC name of 2,2-dimethyl-5-(5-methylsulfonyl-2-pyridinyl)-4-phenylmethoxyfuran-3-one (CID 141406059) is 2,2-dimethyl-5-(5-methylsulfonyl-2-pyridinyl)-4-phenylmethoxyfuran-3-one.
What is the SMILES notation for 2,2-dimethyl-5-(5-methylsulfonyl-2-pyridinyl)-4-phenylmethoxyfuran-3-one?
The canonical SMILES for 2,2-dimethyl-5-(5-methylsulfonyl-2-pyridinyl)-4-phenylmethoxyfuran-3-one is CC1(C)OC(c2ccc(S(C)(=O)=O)cn2)=C(OCc2ccccc2)C1=O.
What is the InChIKey of 2,2-dimethyl-5-(5-methylsulfonyl-2-pyridinyl)-4-phenylmethoxyfuran-3-one?
The InChIKey is CQESRNDLRAGQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-19(2)18(21)17(24-12-13-7-5-4-6-8-13)16(25-19)15-10-9-14(11-20-15)26(3,22)23/h4-11H,12H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-(5-methylsulfonyl-2-pyridinyl)-4-phenylmethoxyfuran-3-one?
2,2-dimethyl-5-(5-methylsulfonyl-2-pyridinyl)-4-phenylmethoxyfuran-3-one has a molecular weight of 373.43 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(5-methylsulfonyl-2-pyridinyl)-4-phenylmethoxyfuran-3-one is sourced from PubChem (CID 141406059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).