4-(3-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one

C20H19ClO4S — CID 11749634

IUPAC4-(3-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C20H19ClO4S/c1-4-20(2)19(22)17(14-6-5-7-15(21)12-14)18(25-20)13-8-10-16(11-9-13)26(3,23)24/h5-12H,4H2,1-3H3
InChIKeyBEVQOYNWYZWLQB-UHFFFAOYSA-N
MW390.89 g/mol
LogP4.38
Rot. Bonds4

About 4-(3-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one

4-(3-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one (PubChem CID 11749634) has the molecular formula C20H19ClO4S and a molecular weight of 390.89 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
PubChem CID11749634
Molecular FormulaC20H19ClO4S
Molecular Weight390.89 g/mol
Exact Mass390.07
IUPAC Name4-(3-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C20H19ClO4S/c1-4-20(2)19(22)17(14-6-5-7-15(21)12-14)18(25-20)13-8-10-16(11-9-13)26(3,23)24/h5-12H,4H2,1-3H3
InChIKeyBEVQOYNWYZWLQB-UHFFFAOYSA-N
XLogP4.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one?
The IUPAC name of 4-(3-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one (CID 11749634) is 4-(3-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one.
What is the SMILES notation for 4-(3-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one?
The canonical SMILES for 4-(3-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one is CCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(Cl)c2)C1=O.
What is the InChIKey of 4-(3-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one?
The InChIKey is BEVQOYNWYZWLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO4S/c1-4-20(2)19(22)17(14-6-5-7-15(21)12-14)18(25-20)13-8-10-16(11-9-13)26(3,23)24/h5-12H,4H2,1-3H3.
What are the key properties of 4-(3-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one?
4-(3-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one has a molecular weight of 390.89 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one is sourced from PubChem (CID 11749634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).