4-(4-acetyl-2-chlorophenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one

C23H23ClO5S — CID 18385757

IUPAC4-(4-acetyl-2-chlorophenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C(C)=O)cc2Cl)C1=O
InChIInChI=1S/C23H23ClO5S/c1-5-23(6-2)22(26)20(18-12-9-16(14(3)25)13-19(18)24)21(29-23)15-7-10-17(11-8-15)30(4,27)28/h7-13H,5-6H2,1-4H3
InChIKeyNPBFHCBCSYQOFP-UHFFFAOYSA-N
MW446.95 g/mol
LogP4.97
Rot. Bonds6

About 4-(4-acetyl-2-chlorophenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one

4-(4-acetyl-2-chlorophenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one (PubChem CID 18385757) has the molecular formula C23H23ClO5S and a molecular weight of 446.95 g/mol. Its IUPAC name is 4-(4-acetyl-2-chlorophenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one.

Molecular Properties

Compound Name4-(4-acetyl-2-chlorophenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one
PubChem CID18385757
Molecular FormulaC23H23ClO5S
Molecular Weight446.95 g/mol
Exact Mass446.10
IUPAC Name4-(4-acetyl-2-chlorophenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C(C)=O)cc2Cl)C1=O
InChIInChI=1S/C23H23ClO5S/c1-5-23(6-2)22(26)20(18-12-9-16(14(3)25)13-19(18)24)21(29-23)15-7-10-17(11-8-15)30(4,27)28/h7-13H,5-6H2,1-4H3
InChIKeyNPBFHCBCSYQOFP-UHFFFAOYSA-N
XLogP4.97
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.95
LogP ≤ 54.97
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-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386079
2,2-diethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one
CID 18385934
4-(3,4-dimethoxyphenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385679
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
1-[3-chloro-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone
CID 63237959
4-(4-hydroxy-2-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 142642921
4-(4-ethylsulfonylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385593
2-ethyl-2-methyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385609
1-[4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]phenyl]ethanone
CID 16753959
2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one
CID 18386162

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-2-chlorophenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The IUPAC name of 4-(4-acetyl-2-chlorophenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one (CID 18385757) is 4-(4-acetyl-2-chlorophenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one.
What is the SMILES notation for 4-(4-acetyl-2-chlorophenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The canonical SMILES for 4-(4-acetyl-2-chlorophenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one is CCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C(C)=O)cc2Cl)C1=O.
What is the InChIKey of 4-(4-acetyl-2-chlorophenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The InChIKey is NPBFHCBCSYQOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClO5S/c1-5-23(6-2)22(26)20(18-12-9-16(14(3)25)13-19(18)24)21(29-23)15-7-10-17(11-8-15)30(4,27)28/h7-13H,5-6H2,1-4H3.
What are the key properties of 4-(4-acetyl-2-chlorophenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one?
4-(4-acetyl-2-chlorophenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one has a molecular weight of 446.95 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-2-chlorophenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one is sourced from PubChem (CID 18385757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).