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

C23H26O6S — CID 18385679

IUPAC4-(3,4-dimethoxyphenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C23H26O6S/c1-6-23(7-2)22(24)20(16-10-13-18(27-3)19(14-16)28-4)21(29-23)15-8-11-17(12-9-15)30(5,25)26/h8-14H,6-7H2,1-5H3
InChIKeyWWKBVLVGTJBEHM-UHFFFAOYSA-N
MW430.52 g/mol
LogP4.13
Rot. Bonds7

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

4-(3,4-dimethoxyphenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one (PubChem CID 18385679) has the molecular formula C23H26O6S and a molecular weight of 430.52 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one
PubChem CID18385679
Molecular FormulaC23H26O6S
Molecular Weight430.52 g/mol
Exact Mass430.15
IUPAC Name4-(3,4-dimethoxyphenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C23H26O6S/c1-6-23(7-2)22(24)20(16-10-13-18(27-3)19(14-16)28-4)21(29-23)15-8-11-17(12-9-15)30(5,25)26/h8-14H,6-7H2,1-5H3
InChIKeyWWKBVLVGTJBEHM-UHFFFAOYSA-N
XLogP4.13
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-diethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one
CID 18385934
4-(3,4-dimethylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386117
4-(3-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 11314765
4-(4-acetyl-2-chlorophenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385757
4-(4-ethylsulfonylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385593
4-(4-hydroxy-2-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 142642921
4-(3-acetyl-4-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386079
4-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385743
4-(3-acetyl-4-fluorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385869
4-(3-chloro-5-fluorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385917
6-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18934035
[4-(5,5-diethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate
CID 174372305

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one (CID 18385679) is 4-(3,4-dimethoxyphenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one is CCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(OC)c(OC)c2)C1=O.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The InChIKey is WWKBVLVGTJBEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O6S/c1-6-23(7-2)22(24)20(16-10-13-18(27-3)19(14-16)28-4)21(29-23)15-8-11-17(12-9-15)30(5,25)26/h8-14H,6-7H2,1-5H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one?
4-(3,4-dimethoxyphenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one has a molecular weight of 430.52 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one is sourced from PubChem (CID 18385679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).