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

C22H21ClO5S — CID 18386079

IUPAC4-(3-acetyl-4-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(Cl)c(C(C)=O)c2)C1=O
InChIInChI=1S/C22H21ClO5S/c1-5-22(3)21(25)19(15-8-11-18(23)17(12-15)13(2)24)20(28-22)14-6-9-16(10-7-14)29(4,26)27/h6-12H,5H2,1-4H3
InChIKeyHFDBTKIQIRRPNI-UHFFFAOYSA-N
MW432.93 g/mol
LogP4.58
Rot. Bonds5

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

4-(3-acetyl-4-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one (PubChem CID 18386079) has the molecular formula C22H21ClO5S and a molecular weight of 432.93 g/mol. Its IUPAC name is 4-(3-acetyl-4-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one.

Molecular Properties

Compound Name4-(3-acetyl-4-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
PubChem CID18386079
Molecular FormulaC22H21ClO5S
Molecular Weight432.93 g/mol
Exact Mass432.08
IUPAC Name4-(3-acetyl-4-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(Cl)c(C(C)=O)c2)C1=O
InChIInChI=1S/C22H21ClO5S/c1-5-22(3)21(25)19(15-8-11-18(23)17(12-15)13(2)24)20(28-22)14-6-9-16(10-7-14)29(4,26)27/h6-12H,5H2,1-4H3
InChIKeyHFDBTKIQIRRPNI-UHFFFAOYSA-N
XLogP4.58
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-acetyl-4-fluorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385869
4-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385743
4-(3-chloro-5-fluorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385917
4-(4-acetyl-2-chlorophenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385757
2-ethyl-2-methyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385609
4-(4-ethylsulfonylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385593
4-(3,4-dimethylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386117
4-(3,4-dimethoxyphenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385679
5-(3-chlorophenyl)-2,2-dimethyl-4-(4-methylsulfonylphenyl)furan-3-one
CID 142769918
2,2-diethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one
CID 18385934
4-(3-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 11314765
3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 16666105

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyl-4-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one?
The IUPAC name of 4-(3-acetyl-4-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one (CID 18386079) is 4-(3-acetyl-4-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one.
What is the SMILES notation for 4-(3-acetyl-4-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one?
The canonical SMILES for 4-(3-acetyl-4-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one is CCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(Cl)c(C(C)=O)c2)C1=O.
What is the InChIKey of 4-(3-acetyl-4-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one?
The InChIKey is HFDBTKIQIRRPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClO5S/c1-5-22(3)21(25)19(15-8-11-18(23)17(12-15)13(2)24)20(28-22)14-6-9-16(10-7-14)29(4,26)27/h6-12H,5H2,1-4H3.
What are the key properties of 4-(3-acetyl-4-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one?
4-(3-acetyl-4-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one has a molecular weight of 432.93 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyl-4-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one is sourced from PubChem (CID 18386079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).