4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one

C19H18O4S — CID 18969779

IUPAC4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one
SMILESCOC1(C)C(=O)C(c2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H18O4S/c1-19(23-2)17(14-9-11-15(12-10-14)24(3,21)22)16(18(19)20)13-7-5-4-6-8-13/h4-12H,1-3H3
InChIKeyVWSBJTPZTVPQFC-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.99
Rot. Bonds4

About 4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one

4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one (PubChem CID 18969779) has the molecular formula C19H18O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one.

Molecular Properties

Compound Name4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one
PubChem CID18969779
Molecular FormulaC19H18O4S
Molecular Weight342.42 g/mol
Exact Mass342.09
IUPAC Name4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one
SMILESCOC1(C)C(=O)C(c2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H18O4S/c1-19(23-2)17(14-9-11-15(12-10-14)24(3,21)22)16(18(19)20)13-7-5-4-6-8-13/h4-12H,1-3H3
InChIKeyVWSBJTPZTVPQFC-UHFFFAOYSA-N
XLogP2.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-2,3-diphenylcyclobut-2-en-1-one
CID 13382755
methyl 2-[[4,4-dimethyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]amino]oxy-2-phenylacetate
CID 173259407
5,5-dimethyl-3-(4-methylphenyl)-4-(4-methylsulfonylphenyl)furan-2-one
CID 22002642
3-(3,4-difluorophenyl)-5-methoxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 21472758
4-chloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one
CID 18969719
2,2-dimethyl-3-(4-methylsulfonylphenyl)-4-phenyloxasilol-5-one
CID 11999252
(2Z)-2-[4,4-dichloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-ylidene]acetate
CID 18969736
2,2-dimethoxy-4,5-diphenylcyclopent-4-ene-1,3-dione
CID 135004291
7-(4-methylsulfonylphenyl)-6-phenylspiro[3.4]oct-6-ene
CID 18933961
1-(2-fluorophenyl)-3-(4-methylsulfonylphenyl)-4-phenyl-2H-pyrrol-5-one
CID 10319221
4-(3-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 11314765
cyclohexene;1-methylsulfonyl-4-phenylbenzene
CID 68567759

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one?
The IUPAC name of 4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one (CID 18969779) is 4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one.
What is the SMILES notation for 4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one?
The canonical SMILES for 4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one is COC1(C)C(=O)C(c2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one?
The InChIKey is VWSBJTPZTVPQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4S/c1-19(23-2)17(14-9-11-15(12-10-14)24(3,21)22)16(18(19)20)13-7-5-4-6-8-13/h4-12H,1-3H3.
What are the key properties of 4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one?
4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one has a molecular weight of 342.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one is sourced from PubChem (CID 18969779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).