3-[(5-chloro-2-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

C18H16ClNO5S — CID 10157427

IUPAC3-[(5-chloro-2-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(Oc2ccc(Cl)cn2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H16ClNO5S/c1-18(2)15(11-4-7-13(8-5-11)26(3,22)23)16(17(21)25-18)24-14-9-6-12(19)10-20-14/h4-10H,1-3H3
InChIKeyVRNJUSJNNZDCAE-UHFFFAOYSA-N
MW393.85 g/mol
LogP3.26
Rot. Bonds4

About 3-[(5-chloro-2-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

3-[(5-chloro-2-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 10157427) has the molecular formula C18H16ClNO5S and a molecular weight of 393.85 g/mol. Its IUPAC name is 3-[(5-chloro-2-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name3-[(5-chloro-2-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID10157427
Molecular FormulaC18H16ClNO5S
Molecular Weight393.85 g/mol
Exact Mass393.04
IUPAC Name3-[(5-chloro-2-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(Oc2ccc(Cl)cn2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H16ClNO5S/c1-18(2)15(11-4-7-13(8-5-11)26(3,22)23)16(17(21)25-18)24-14-9-6-12(19)10-20-14/h4-10H,1-3H3
InChIKeyVRNJUSJNNZDCAE-UHFFFAOYSA-N
XLogP3.26
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 3-[(5-chloro-2-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (CID 10157427) is 3-[(5-chloro-2-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 3-[(5-chloro-2-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 3-[(5-chloro-2-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is CC1(C)OC(=O)C(Oc2ccc(Cl)cn2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-[(5-chloro-2-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is VRNJUSJNNZDCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO5S/c1-18(2)15(11-4-7-13(8-5-11)26(3,22)23)16(17(21)25-18)24-14-9-6-12(19)10-20-14/h4-10H,1-3H3.
What are the key properties of 3-[(5-chloro-2-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
3-[(5-chloro-2-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 393.85 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 10157427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).